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

• ChemBase ID: 192336
• Molecular Formular: C17H24O7
• Molecular Mass: 340.36826
• Monoisotopic Mass: 340.15220311
• SMILES: [C@]12([C@H]([C@@H]([C@H]([C@H]3[C@H]([C@H]1OC(=O)C)C(=C)C(=O)O3)O)C)[C@H](C[C@H]2O)O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)[C@H](O)C[C@@H]2O)C)O
• InChI: InChI=1S/C17H24O7/c1-6-11-14(24-16(6)22)13(21)7(2)12-9(19)5-10(20)17(12,4)15(11)23-8(3)18/h7,9-15,19-21H,1,5H2,2-4H3/t7-,9-,10+,11+,12+,13+,14+,15+,17+/m0/s1
• InChIKey: KSQXSCSJWIFMAH-YJFRRUKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248246
• PubChem CID: 11874435

CALCULATED PROPERTIES

• Acid pKa: 5.874943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8033943
• LogD (pH = 7.4): -2.0996642
• Log P: -0.6518275
• Molar Refractivity: 81.337 cm^3
• Polarizability: 33.141193 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds