(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl benzoate

• ChemBase ID: 192223
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)c3ccccc3)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)[C@H](CC(=C1[C@@H]2C(=CC1=O)C)C)OC(=O)c1ccccc1
• InChI: InChI=1S/C22H22O5/c1-11-9-15(23)17-12(2)10-16(26-22(25)14-7-5-4-6-8-14)19-13(3)21(24)27-20(19)18(11)17/h4-9,13,16,18-20H,10H2,1-3H3/t13-,16-,18-,19+,20+/m0/s1
• InChIKey: GCDRMGMIJGWNQK-KSYRLKCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl benzoate
• IUPAC Traditional name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl benzoate

Database IDs

• PubChem SID: 164248133
• PubChem CID: 16397808

CALCULATED PROPERTIES

• Acid pKa: 15.018203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6166751
• LogD (pH = 7.4): 3.6166751
• Log P: 3.6166751
• Molar Refractivity: 100.109 cm^3
• Polarizability: 38.70948 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds