3-benzyl-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase ID: 189241
• Molecular Formular: C27H30O3
• Molecular Mass: 402.5253
• Monoisotopic Mass: 402.21949482
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC/C=C(\CCC=C(C)C)/C)Cc1ccccc1
• Canonical SMILES: C/C(=C/COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)/CCC=C(C)C
• InChI: InChI=1S/C27H30O3/c1-19(2)9-8-10-20(3)15-16-29-23-13-14-24-21(4)25(27(28)30-26(24)18-23)17-22-11-6-5-7-12-22/h5-7,9,11-15,18H,8,10,16-17H2,1-4H3/b20-15-
• InChIKey: STKDKIMOAYXKMF-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methylchromen-2-one

Database IDs

• PubChem SID: 164245151
• PubChem CID: 1789576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.919966
• LogD (pH = 7.4): 6.919966
• Log P: 6.919966
• Molar Refractivity: 124.2677 cm^3
• Polarizability: 47.62895 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds