(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 pentanoate

• ChemBase ID: 188007
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=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/C20H26O5/c1-5-6-7-15(22)24-14-9-11(3)16-13(21)8-10(2)17(16)19-18(14)12(4)20(23)25-19/h8,12,14,17-19H,5-7,9H2,1-4H3/t12-,14-,17-,18+,19+/m0/s1
• InChIKey: BAYQPGBXUAKXTF-WLKGZBLQSA-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 pentanoate
• 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 pentanoate

Database IDs

• PubChem SID: 164243917
• PubChem CID: 11873615

CALCULATED PROPERTIES

• Acid pKa: 15.01836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.152174
• LogD (pH = 7.4): 3.152174
• Log P: 3.152174
• Molar Refractivity: 93.2674 cm^3
• Polarizability: 36.52181 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds