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

• ChemBase ID: 304588
• Molecular Formular: C21H22O6
• Molecular Mass: 370.39578
• Monoisotopic Mass: 370.14163842
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC/C=C(/CCC(C(=C)C)OO)\C)occ2
• Canonical SMILES: OOC(C(=C)C)CC/C(=C/COc1c2occc2cc2c1oc(=O)cc2)/C
• InChI: InChI=1S/C21H22O6/c1-13(2)17(27-23)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(22)26-20(15)21/h5,7-9,11-12,17,23H,1,4,6,10H2,2-3H3/b14-8+
• InChIKey: ILYZUSHBLPOZIC-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151121-39-0

CALCULATED PROPERTIES

• Acid pKa: 11.711318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0822296
• LogD (pH = 7.4): 4.082209
• Log P: 4.08223
• Molar Refractivity: 101.5669 cm^3
• Polarizability: 40.001366 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil