8-[(1E)-3,4-dihydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one

• ChemBase ID: 305852
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)/C=C/C(CO)(C)O)OC
• Canonical SMILES: OCC(/C=C/c1c(OC)ccc2c1oc(=O)cc2)(O)C
• InChI: InChI=1S/C15H16O5/c1-15(18,9-16)8-7-11-12(19-2)5-3-10-4-6-13(17)20-14(10)11/h3-8,16,18H,9H2,1-2H3/b8-7+
• InChIKey: XVVRFNCLKCYMPH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1E)-3,4-dihydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(1E)-3,4-dihydroxy-3-methylbut-1-en-1-yl]-7-methoxychromen-2-one
• Synonyms: Casegravol

Database IDs

• CAS Number: 74474-76-3

CALCULATED PROPERTIES

• Acid pKa: 13.766981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.118496
• LogD (pH = 7.4): 1.1184958
• Log P: 1.118496
• Molar Refractivity: 75.747 cm^3
• Polarizability: 28.516853 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder