3-methyl-1-[(3,4,5-trimethoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 189068
• Molecular Formular: C24H26O6
• Molecular Mass: 410.45964
• Monoisotopic Mass: 410.17293855
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H26O6/c1-14-9-18(22-16-7-5-6-8-17(16)24(25)30-19(22)10-14)29-13-15-11-20(26-2)23(28-4)21(12-15)27-3/h9-12H,5-8,13H2,1-4H3
• InChIKey: BBLRGTKCVPOEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3,4,5-trimethoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-methyl-1-[(3,4,5-trimethoxyphenyl)methoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164244978
• PubChem CID: 1325350

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.510926
• LogD (pH = 7.4): 4.510926
• Log P: 4.510926
• Molar Refractivity: 113.0941 cm^3
• Polarizability: 43.7708 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