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

• ChemBase ID: 304496
• Molecular Formular: C20H24O4
• Molecular Mass: 328.40216
• Monoisotopic Mass: 328.16745925
• SMILES: c1(c(cc2c(c1)ccc(=O)o2)OC/C=C(/CCC=C(C)C)\C)OC
• Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
• InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-methoxychromen-2-one
• Synonyms: 7-Geranyloxy-6-methoxycoumarin

Database IDs

• CAS Number: 28587-43-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4889774
• LogD (pH = 7.4): 4.4889774
• Log P: 4.4889774
• Molar Refractivity: 97.3958 cm^3
• Polarizability: 36.824657 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder