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

• ChemBase ID: 304557
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC/C=C(/CCC(C(=C)C)O)\C)occ2
• Canonical SMILES: C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CCC(C(=C)C)O
• InChI: InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+
• InChIKey: DBHLROWQWPSCQG-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 205115-75-9

CALCULATED PROPERTIES

• Acid pKa: 18.098934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6328948
• LogD (pH = 7.4): 3.6328948
• Log P: 3.6328948
• Molar Refractivity: 100.2167 cm^3
• Polarizability: 39.30867 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil