(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 2,2-diphenylacetate

• ChemBase ID: 202804
• Molecular Formular: C29H28O5
• Molecular Mass: 456.52962
• Monoisotopic Mass: 456.193674
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)C(c3ccccc3)c3ccccc3)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C29H28O5/c1-16-14-21(30)23-17(2)15-22(25-18(3)28(31)34-27(25)24(16)23)33-29(32)26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-14,18,22,24-27H,15H2,1-3H3/t18-,22-,24-,25+,27+/m0/s1
• InChIKey: IFLXJELWZXSTOM-IAORCUQYSA-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 2,2-diphenylacetate
• 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 2,2-diphenylacetate

Database IDs

• PubChem SID: 164258714
• PubChem CID: 16400368

CALCULATED PROPERTIES

• Acid pKa: 15.018353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.073631
• LogD (pH = 7.4): 5.073631
• Log P: 5.073631
• Molar Refractivity: 128.8299 cm^3
• Polarizability: 50.156757 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds