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

• ChemBase ID: 196473
• 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)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=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)12-30-23-10-8-20-18(6)21(9-11-24(27)28)26(29)31-25(20)19(23)7/h8,10H,9,11-12H2,1-7H3,(H,27,28)
• InChIKey: OMWUHLMVIOJIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252383
• PubChem CID: 1800948

CALCULATED PROPERTIES

• Acid pKa: 3.7977884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9901986
• LogD (pH = 7.4): 3.4311337
• Log P: 6.6945305
• Molar Refractivity: 122.3781 cm^3
• Polarizability: 46.267445 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds