methyl 2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetate

• ChemBase ID: 196025
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C26H30O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-30-23-10-9-20-18(6)21(11-24(27)29-8)26(28)31-25(20)19(23)7/h9-10H,11-12H2,1-8H3
• InChIKey: CXWPSARVMFMNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251935
• PubChem CID: 1799901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.395856
• LogD (pH = 7.4): 6.395856
• Log P: 6.395856
• Molar Refractivity: 122.5462 cm^3
• Polarizability: 46.52106 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds