Cas no 139933-46-3 (1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,6S,11R)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-,(aR,2R,5R,6S,8S)-)

1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,6S,11R)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-,(aR,2R,5R,6S,8S)- structure
139933-46-3 structure
Product Name:1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,6S,11R)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-,(aR,2R,5R,6S,8S)-
CAS No:139933-46-3
MF:C44H68O13
MW:805.002935409546
CID:175879
PubChem ID:91800179
Update Time:2025-04-19

1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,6S,11R)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-,(aR,2R,5R,6S,8S)- Chemical and Physical Properties

Names and Identifiers

    • 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,6S,11R)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-,(aR,2R,5R,6S,8S)-
    • 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-meth...
    • 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)
    • 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-
    • Dinophysistoxin-2 solution
    • 2-hydroxy-3-{5-hydroxy-8-[(2E)-3-{8'-hydroxy-6'-[1-hydroxy-3-(11-methyl-1,7-dioxaspiro[5.5]undec-2-yl)butyl]-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl}-1-methylprop-2-en-1-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid
    • DINOPHYSISTOXIN
    • Acanthifolicin, 9,10-deepithio-9,10-didehydro-31-demethyl-35-methyl-, (35R)-
    • DTXSID50893702
    • DTX-2
    • Q27288119
    • (2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aS)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl}-7'-methylidenehexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
    • DTX2
    • 1,7-Dioxaspiro(5.5)undec-10-ene-2-propanoic acid, alpha,5-dihydroxy-alpha,10-dimethyl-8-((1R,2E)-1-methyl-3-((2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-((1S,3S)-1-hydroxy-3-((2S,6S,11R)-11-methyl-1,7-dioxaspiro(5.5)undec-2-yl)butyl)-7'-methylenespiro(furan-2(3H),2'(3'H)-pyrano(3,2-b)pyran)-5-yl)-2-propenyl)-, (alphaR,2R,5R,6S,8S)-
    • NS00097722
    • (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4As,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
    • (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
    • CHEBI:145981
    • RH78DHY1JZ
    • (35R)-9,45-SECO-10-DEMERCAPTO-9,10-DIDEHYDRO-35-METHYL-39-NORACANTHIFOLICIN
    • Dinophysistoxin-2
    • J531.104G
    • DTX 2
    • 139933-46-3
    • Dinophysistoxin 2
    • UNII-RH78DHY1JZ
    • Inchi: 1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28-,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1
    • InChI Key: BRFKTXCAUCYQBT-KIXJXINUSA-N
    • SMILES: O1[C@H]2[C@@H](C(=C)[C@@H]([C@H](C[C@H](C)[C@@H]3CCC[C@]4([C@H](C)CCCO4)O3)O)O[C@@H]2CC[C@]21CC[C@H](/C=C/[C@@H](C)[C@@H]1CC(C)=C[C@]3([C@@H](CC[C@@H](C[C@@](C(=O)O)(C)O)O3)O)O1)O2)O

Computed Properties

  • Exact Mass: 804.465992
  • Monoisotopic Mass: 804.465992
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 10
  • Complexity: 1520
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 17
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.4
  • Topological Polar Surface Area: 183

Experimental Properties

  • Density: 1.28
  • Boiling Point: 921.6°Cat760mmHg
  • Flash Point: 269.4°C
  • Refractive Index: 1.584

1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoicacid, a,5-dihydroxy-a,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,6S,11R)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-,(aR,2R,5R,6S,8S)- Related Literature

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