(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 butanoate

• ChemBase ID: 187333
• Molecular Formular: C19H24O5
• Molecular Mass: 332.39086
• Monoisotopic Mass: 332.16237387
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)CCC)C
• Canonical SMILES: CCCC(=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/C19H24O5/c1-5-6-14(21)23-13-8-10(3)15-12(20)7-9(2)16(15)18-17(13)11(4)19(22)24-18/h7,11,13,16-18H,5-6,8H2,1-4H3/t11-,13-,16-,17+,18+/m0/s1
• InChIKey: DUNHHJIMSHSKLR-CLPQOKMOSA-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 butanoate
• 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 butanoate

Database IDs

• PubChem SID: 164243243
• PubChem CID: 11873509

CALCULATED PROPERTIES

• Acid pKa: 15.01836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7076054
• LogD (pH = 7.4): 2.7076054
• Log P: 2.7076054
• Molar Refractivity: 88.6664 cm^3
• Polarizability: 34.686447 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds