(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 propanoate

• ChemBase ID: 202346
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)CC)C
• Canonical SMILES: CCC(=O)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/C18H22O5/c1-5-13(20)22-12-7-9(3)14-11(19)6-8(2)15(14)17-16(12)10(4)18(21)23-17/h6,10,12,15-17H,5,7H2,1-4H3/t10-,12-,15-,16+,17+/m0/s1
• InChIKey: FHEGMPILPGYTOO-OGUSLDPUSA-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 propanoate
• 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 propanoate

Database IDs

• PubChem SID: 164258256
• PubChem CID: 11875620

CALCULATED PROPERTIES

• Acid pKa: 15.01836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2630365
• LogD (pH = 7.4): 2.2630365
• Log P: 2.2630365
• Molar Refractivity: 84.0654 cm^3
• Polarizability: 32.85219 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds