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

• ChemBase ID: 189770
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc3)CCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O7/c1-25-18-9-12(10-19(26-2)20(18)27-3)21(23)28-13-7-8-15-14-5-4-6-16(14)22(24)29-17(15)11-13/h7-11H,4-6H2,1-3H3
• InChIKey: WJJZQYHINUHWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245680
• PubChem CID: 1015564

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6475692
• LogD (pH = 7.4): 3.6475692
• Log P: 3.6475692
• Molar Refractivity: 104.179 cm^3
• Polarizability: 40.241974 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