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

• ChemBase ID: 198088
• Molecular Formular: C28H34O5
• Molecular Mass: 450.56656
• Monoisotopic Mass: 450.24062419
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C28H34O5/c1-9-31-26(29)13-11-23-20(7)22-10-12-25(21(8)27(22)33-28(23)30)32-14-24-18(5)16(3)15(2)17(4)19(24)6/h10,12H,9,11,13-14H2,1-8H3
• InChIKey: WOAXFDUUAHOWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253998
• PubChem CID: 1752403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1972322
• LogD (pH = 7.4): 7.1972322
• Log P: 7.1972322
• Molar Refractivity: 131.8958 cm^3
• Polarizability: 50.204525 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds