(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 cyclohexanecarboxylate

• ChemBase ID: 186419
• Molecular Formular: C22H28O5
• Molecular Mass: 372.45472
• Monoisotopic Mass: 372.193674
• 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=C(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/C22H28O5/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/h9,13-14,16,18-20H,4-8,10H2,1-3H3/t13-,16-,18-,19+,20+/m0/s1
• InChIKey: FHTQYKIKZYQVQL-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 cyclohexanecarboxylate
• 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 cyclohexanecarboxylate

Database IDs

• PubChem SID: 164242329
• PubChem CID: 11873320

CALCULATED PROPERTIES

• Acid pKa: 15.018358
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.676003
• LogD (pH = 7.4): 3.676003
• Log P: 3.676003
• Molar Refractivity: 100.6407 cm^3
• Polarizability: 39.47339 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