3-benzyl-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 189467
• Molecular Formular: C28H32O3
• Molecular Mass: 416.55188
• Monoisotopic Mass: 416.23514488
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C(\CCC=C(C)C)/C)C)Cc1ccccc1
• Canonical SMILES: C/C(=C/COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)/CCC=C(C)C
• InChI: InChI=1S/C28H32O3/c1-19(2)10-9-11-20(3)16-17-30-26-15-14-24-21(4)25(18-23-12-7-6-8-13-23)28(29)31-27(24)22(26)5/h6-8,10,12-16H,9,11,17-18H2,1-5H3/b20-16-
• InChIKey: YBYOVABCHBEJMD-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164245377
• PubChem CID: 1795432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4333878
• LogD (pH = 7.4): 7.4333878
• Log P: 7.4333878
• Molar Refractivity: 129.3089 cm^3
• Polarizability: 49.39748 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