3-benzyl-6,7-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 59747
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)O)O)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(O)c(cc2c(c1Cc1ccccc1)C)O
• InChI: InChI=1S/C17H14O4/c1-10-12-8-14(18)15(19)9-16(12)21-17(20)13(10)7-11-5-3-2-4-6-11/h2-6,8-9,18-19H,7H2,1H3
• InChIKey: KGSBZRWRGBQMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6,7-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-6,7-dihydroxy-4-methylchromen-2-one
• Synonyms: 3-Benzyl-6,7-dihydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD08741838
• PubChem SID: 162064510
• PubChem CID: 16394697

CALCULATED PROPERTIES

• Acid pKa: 7.8514447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4476311
• LogD (pH = 7.4): 3.319128
• Log P: 3.4495468
• Molar Refractivity: 78.8455 cm^3
• Polarizability: 30.181538 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds