(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 2,2,2-trichloroacetate

• ChemBase ID: 188523
• Molecular Formular: C17H17Cl3O5
• Molecular Mass: 407.67288
• Monoisotopic Mass: 406.01415668
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)C(Cl)(Cl)Cl)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)[C@@H](OC(=O)C(Cl)(Cl)Cl)CC(=C1[C@@H]2C(=CC1=O)C)C
• InChI: InChI=1S/C17H17Cl3O5/c1-6-4-9(21)11-7(2)5-10(24-16(23)17(18,19)20)13-8(3)15(22)25-14(13)12(6)11/h4,8,10,12-14H,5H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
• InChIKey: XJZDWBGISVLGDS-XUNJKSNWSA-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 2,2,2-trichloroacetate
• 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 2,2,2-trichloroacetate

Database IDs

• PubChem SID: 164244433
• PubChem CID: 11873813

CALCULATED PROPERTIES

• Acid pKa: 15.018327
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3148892
• LogD (pH = 7.4): 3.3148892
• Log P: 3.3148892
• Molar Refractivity: 94.9531 cm^3
• Polarizability: 36.740654 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds