(4S,6R,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate

• ChemBase ID: 217466
• Molecular Formular: C17H22O5
• Molecular Mass: 306.35358
• Monoisotopic Mass: 306.1467238
• SMILES: [C@@H]12C(C(=C)C(=O)O1)[C@H](C[C@](C1C2C(=CC1)C)(O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@](C)(O)C2C([C@@H]3C1C(=C)C(=O)O3)C(=CC2)C
• InChI: InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11?,12-,13?,14?,15+,17+/m0/s1
• InChIKey: XMJROHDIQQOWTO-REJNKBESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
• IUPAC Traditional name: (4S,6R,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate

Database IDs

• PubChem SID: 164273376
• PubChem CID: 10086470

CALCULATED PROPERTIES

• Acid pKa: 14.669974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0729297
• LogD (pH = 7.4): 1.0729297
• Log P: 1.0729297
• Molar Refractivity: 79.6271 cm^3
• Polarizability: 31.560604 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds