Cas no 486430-93-7 (O-Acetylcyclocalopin A)

O-Acetylcyclocalopin A structure
O-Acetylcyclocalopin A structure
Product Name:O-Acetylcyclocalopin A
CAS No:486430-93-7
MF:C17H22O7
MW:338.35238
CID:837317
PubChem ID:11002243
Update Time:2024-10-29

O-Acetylcyclocalopin A Chemical and Physical Properties

Names and Identifiers

    • O-Acetylcyclocalopin A
    • (1S,2'R,3a'R,4'S,6S,7a'S)-2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo -4',5',7',7a'-tetrahydro-3a'H-spiro[cyclohex-3-ene-1,3'-furo[2,3- c]pyran]-6-yl acetate
    • (1S,2'R,3'aR,4'S,6S,7'aS)-rel-(-)- 6-(Acetyloxy)-3'a,4',5',7'a-tetrahydro-2'-hydroxy-2',4,4'-trimethylspiro[3-cyclohexene-1,3'(2'H)-[7H]furo[2,3-c]pyran]-5,7'-dione
    • (1S,2'R,3A'R,4'S,6S,7a'S)-2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-3a',4',7',7a'-tetrahydro-2'H,5'H-spiro[cyclohexane-1,3'-furo[2,3-c]pyran]-3-en-6-yl acetate
    • CHEBI:175303
    • [(1'S,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrouro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
    • 486430-93-7
    • [(1'S,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
    • AKOS040762133
    • Spiro[4-cyclohexene-1,3'(3'aH)-[2H]furo[2,3-c]pyran]-3,7'(7'aH)-dione, 2-(acetyloxy)-4',5'-dihydro-2'-hydroxy-2',4,4'-trimethyl-, (1R,2R,2'S,3'aS,4'R,7'aR)-rel-(-)-; rel-(-)-(1S,2'R,3'aR,4'S,6S,7'aS)-6-(Acetyloxy)-3'a,4',5',7'a-tetrahydro-2'-hydroxy-2',4,4'-trimethylspiro[3-cyclohexene-1,3'(2'H)-[7H]furo[2,3-c]pyran]-5,7'-dione
    • FS-9926
    • [ "" ]
    • Inchi: InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1
    • InChI Key: RFOIMKJJHPMORA-UHFFFAOYSA-N
    • SMILES: CC1COC(=O)C2C1C3(CC=C(C(=O)C3OC(=O)C)C)C(O2)(C)O

Computed Properties

  • Exact Mass: 338.13700
  • Monoisotopic Mass: 338.13655304g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 2
  • Complexity: 639
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.1
  • Topological Polar Surface Area: 99.1?2

Experimental Properties

  • Color/Form: Powder
  • PSA: 99.13000
  • LogP: 0.74000

O-Acetylcyclocalopin A Security Information

O-Acetylcyclocalopin A Pricemore >>

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