9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304365
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC/C=C(/CCC=C(C)C)\C)occ2
• Canonical SMILES: C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CCC=C(C)C
• InChI: InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
• InChIKey: SOVNCTNQAWWYAQ-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}furo[3,2-g]chromen-7-one
• Synonyms: 8-Geranyloxypsoralen

Database IDs

• CAS Number: 7437-55-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8057723
• LogD (pH = 7.4): 4.8057723
• Log P: 4.8057723
• Molar Refractivity: 99.7737 cm^3
• Polarizability: 38.702522 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.