8-methoxy-3-{2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-4-yl}-2H-chromen-2-one

• ChemBase ID: 207542
• Molecular Formular: C31H28O6
• Molecular Mass: 496.55042
• Monoisotopic Mass: 496.18858862
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1c(c(c(c(c1C)C)C)C)C)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C31H28O6/c1-16-17(2)19(4)26(20(5)18(16)3)15-35-22-10-11-23-24(14-29(32)36-28(23)13-22)25-12-21-8-7-9-27(34-6)30(21)37-31(25)33/h7-14H,15H2,1-6H3
• InChIKey: QOUAGZWTZUIRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-{2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-4-yl}-2H-chromen-2-one
• IUPAC Traditional name: 8-methoxy-3-{2-oxo-7-[(pentamethylphenyl)methoxy]chromen-4-yl}chromen-2-one

Database IDs

• PubChem SID: 164263452
• PubChem CID: 1780051

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.885039
• LogD (pH = 7.4): 6.885039
• Log P: 6.885039
• Molar Refractivity: 143.4771 cm^3
• Polarizability: 54.10504 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds