7-methyl-9-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 188764
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H24O6/c1-13-8-17(21-15-6-5-7-16(15)23(24)29-18(21)9-13)28-12-14-10-19(25-2)22(27-4)20(11-14)26-3/h8-11H,5-7,12H2,1-4H3
• InChIKey: VRPSPVGICWKURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-9-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-methyl-9-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164244674
• PubChem CID: 1325657

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.066357
• LogD (pH = 7.4): 4.066357
• Log P: 4.066357
• Molar Refractivity: 108.4931 cm^3
• Polarizability: 41.932484 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds