(3S,3aR,4S,9aS)-3,6,9-trimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 3,4-dimethoxybenzoate

• ChemBase ID: 203729
• Molecular Formular: C29H32O9
• Molecular Mass: 524.55898
• Monoisotopic Mass: 524.2046326
• SMILES: [C@]1([C@H]2C([C@@H]3C(=C(C[C@@H]2OC(=O)c2cc(c(cc2)OC)OC)C)C(=O)C=C3C)OC1=O)(OC(=O)C=C(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@H]1CC(=C2[C@@H](C3[C@@H]1[C@](C)(OC(=O)C=C(C)C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C29H32O9/c1-14(2)10-22(31)38-29(5)25-21(36-27(32)17-8-9-19(34-6)20(13-17)35-7)12-16(4)23-18(30)11-15(3)24(23)26(25)37-28(29)33/h8-11,13,21,24-26H,12H2,1-7H3/t21-,24-,25+,26?,29-/m0/s1
• InChIKey: REYNGRMDLJMCID-GPRXWVBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4S,9aS)-3,6,9-trimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (3S,3aR,4S,9aS)-3,6,9-trimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164259639
• PubChem CID: 42648598

CALCULATED PROPERTIES

• Acid pKa: 14.65012
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6418734
• LogD (pH = 7.4): 4.6418734
• Log P: 4.6418734
• Molar Refractivity: 138.0603 cm^3
• Polarizability: 53.535515 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds