Cas no 121449-66-9 ((4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate)

(4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate structure
121449-66-9 structure
Product Name:(4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate
CAS No:121449-66-9
MF:C27H40O9
MW:508.6011095047
CID:1212518
PubChem ID:180055
Update Time:2025-04-20

(4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate Chemical and Physical Properties

Names and Identifiers

    • (4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate
    • (4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloc
    • [(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
    • 8a-[(Acetyloxy)methyl]-8-hydroxy-5-[2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl 2-methylbutanoate
    • DTXSID50923816
    • Butanoic acid, 2-methyl-, 8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl)octahydro-8-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (1R-(1alpha,4beta(S*),4abeta,5beta(S*),6alpha,8alpha,8aalpha))-
    • Ajugamarin B 3
    • 121449-66-9
    • Inchi： 1S/C27H40O9/c1-6-15(2)24(32)36-20-7-8-26(13-35-26)27(14-34-17(4)28)21(30)9-16(3)25(5,23(20)27)11-19(29)18-10-22(31)33-12-18/h10,15-16,19-21,23,29-30H,6-9,11-14H2,1-5H3/t15-,16+,19-,20+,21-,23+,25-,26?,27+/m0/s1
    • InChI Key： CLJVKWUXMLHMNP-UUSPLHFDSA-N
    • SMILES： O1CC21CC[C@H]([C@@H]1[C@@](C)(C[C@@H](C3=CC(=O)OC3)O)[C@H](C)C[C@@H]([C@@]21COC(C)=O)O)OC([C@@H](C)CC)=O

Computed Properties

  • Exact Mass: 508.26723285g/mol
  • Monoisotopic Mass: 508.26723285g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 10
  • Complexity: 930
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 132?2

(4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate Related Literature

Related Categories

121449-66-9 ((4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate) Related Products

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