9-{[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304538
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC/C=C(/C/C=C/C(C)(C)O)\C)occ2
• Canonical SMILES: C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/C/C=C/C(O)(C)C
• InChI: InChI=1S/C21H22O5/c1-14(5-4-10-21(2,3)23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+
• InChIKey: YOQCKFCFAJIRRT-OVXNXNIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-{[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}furo[3,2-g]chromen-7-one
• Synonyms: 8-(7-Hydroxy-3,7-dimethyl-2,5- octadienyloxy)psoralen

Database IDs

• CAS Number: 144398-34-5

CALCULATED PROPERTIES

• Acid pKa: 17.859962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5342226
• LogD (pH = 7.4): 3.5342226
• Log P: 3.5342226
• Molar Refractivity: 101.7224 cm^3
• Polarizability: 39.30867 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil