6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 193533
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)c1cc(c(c(c1)OC)OC)OC)CCC3
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H22O7/c1-12-17(9-8-15-14-6-5-7-16(14)23(25)30-20(12)15)29-22(24)13-10-18(26-2)21(28-4)19(11-13)27-3/h8-11H,5-7H2,1-4H3
• InChIKey: HLYOWIITGOKCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164249443
• PubChem CID: 1309825

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1609907
• LogD (pH = 7.4): 4.1609907
• Log P: 4.1609907
• Molar Refractivity: 109.2202 cm^3
• Polarizability: 42.003574 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds