(3aR,4S,4aS,5R,7S,7aS,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-3-methylidene-2-oxo-dodecahydroazuleno[6,5-b]furan-4-yl acetate

• ChemBase ID: 204483
• Molecular Formular: C19H26O7
• Molecular Mass: 366.40554
• Monoisotopic Mass: 366.16785317
• SMILES: [C@@]12([C@H]([C@@H]3C(=C)C(=O)O[C@H]3C[C@H]([C@@H]1[C@H](C[C@H]2O)OC(=O)C)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)[C@H](O)C[C@@H]3OC(=O)C)C)OC(=O)C2=C
• InChI: InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14-,15-,16-,17+,19-/m1/s1
• InChIKey: JXEGMONJOSAULB-PHGZOOGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,4aS,5R,7S,7aS,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-3-methylidene-2-oxo-dodecahydroazuleno[6,5-b]furan-4-yl acetate
• IUPAC Traditional name: (3aR,4S,4aS,5R,7S,7aS,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-3-methylidene-2-oxo-octahydro-3aH-azuleno[6,5-b]furan-4-yl acetate

Database IDs

• PubChem SID: 164260393
• PubChem CID: 11875880

CALCULATED PROPERTIES

• Acid pKa: 14.531204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78624773
• LogD (pH = 7.4): 0.78624773
• Log P: 0.78624773
• Molar Refractivity: 89.204 cm^3
• Polarizability: 36.323006 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds