8-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-5,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 304050
• Molecular Formular: C21H26O5
• Molecular Mass: 358.42814
• Monoisotopic Mass: 358.17802393
• SMILES: c1c(c(c2c(c1OC)ccc(=O)o2)OC/C=C(/CCC=C(C)C)\C)OC
• Canonical SMILES: COc1cc(OC)c2c(c1OC/C=C(/CCC=C(C)C)\C)oc(=O)cc2
• InChI: InChI=1S/C21H26O5/c1-14(2)7-6-8-15(3)11-12-25-21-18(24-5)13-17(23-4)16-9-10-19(22)26-20(16)21/h7,9-11,13H,6,8,12H2,1-5H3/b15-11+
• InChIKey: UFGXRHHXLABPNI-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-5,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-5,7-dimethoxychromen-2-one
• Synonyms: 8-Geranyloxy-5,7-dimethoxycoumarin

Database IDs

• CAS Number: 1228175-65-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.331306
• LogD (pH = 7.4): 4.331306
• Log P: 4.331306
• Molar Refractivity: 103.859 cm^3
• Polarizability: 39.3457 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder