3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 189065
• Molecular Formular: C25H28O4
• Molecular Mass: 392.48742
• Monoisotopic Mass: 392.19875938
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC/C=C(/CCC=C(C)C)\C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C25H28O4/c1-16(2)7-6-8-17(3)13-14-28-23-12-11-21-20-10-9-19(27-5)15-22(20)25(26)29-24(21)18(23)4/h7,9-13,15H,6,8,14H2,1-5H3/b17-13+
• InChIKey: AMFXLGCHDVIPPJ-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-8-methoxy-4-methylbenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164244975
• PubChem CID: 5863909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1443667
• LogD (pH = 7.4): 6.1443667
• Log P: 6.1443667
• Molar Refractivity: 117.8275 cm^3
• Polarizability: 46.032593 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds