Cas no 50657-07-3 (2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-)

2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)- structure
50657-07-3 structure
Product Name:2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-
CAS No:50657-07-3
MF:C27H38O10
MW:522.584629535675
CID:367892
PubChem ID:5281503
Update Time:2025-04-19

2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)- Chemical and Physical Properties

Names and Identifiers

    • 2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-
    • (3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethy l-4-{[(2S)-2-methylbutanoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-dec ahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2-butenoate
    • 2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trime
    • 2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)
    • trilobolide
    • (3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-{[(2S)-2-methylbutanoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate
    • 2-butenoic acid, 2-methyl-, (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[[(2S)-2-methyl-1-oxobutyl]oxy]-2-oxoazuleno[4,5-b]furan-8-yl ester, (2Z)-
    • CHEBI:9724
    • SCHEMBL1377153
    • C09563
    • Silerin
    • 50657-07-3
    • (3S,3aR,4S,6S,6aS,8R,9bS)-6-(Acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2-butenoate
    • FIAZIVNRHQWTPY-QAAPNFDWSA-
    • DTXSID001098581
    • 2-Butenoic acid, 2-methyl-, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-2-oxoazuleno(4,5-b)furan-8-yl ester, (3S-(3alpha,3abeta,4alpha(R*),6beta,6abeta,8alpha(Z),9balpha))-
    • [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S)-2-methylbutanoate
    • InChI=1/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1
    • CHEMBL3343188
    • Q27108484
    • Trilobolid
    • Triobolide
    • Inchi： 1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1
    • InChI Key： FIAZIVNRHQWTPY-QAAPNFDWSA-N
    • SMILES： O1C([C@](C)([C@]2([C@H](C[C@@](C)([C@H]3C[C@H](C(C)=C3[C@H]12)OC(/C(=C\C)/C)=O)OC(C)=O)OC([C@@H](C)CC)=O)O)O)=O

Computed Properties

  • Exact Mass: 522.24654
  • Monoisotopic Mass: 522.246
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 9
  • Complexity: 1060
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 146A^2
  • XLogP3: 1.5

Experimental Properties

  • Density: 1.27
  • Boiling Point: 602.2°C at 760 mmHg
  • Flash Point: 190.2°C
  • Refractive Index: 1.547
  • PSA: 145.66
  • LogP: 2.29170

2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)- Related Literature

Related Categories

50657-07-3 (2-Butenoic acid,2-methyl-,(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methyl-1-oxobutoxy]-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-) Related Products

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