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

• ChemBase ID: 119766
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc(c(c2)O)O)C
• Canonical SMILES: Cc1c(CCCCCC)c(=O)oc2c1cc(O)c(c2)O
• InChI: InChI=1S/C16H20O4/c1-3-4-5-6-7-11-10(2)12-8-13(17)14(18)9-15(12)20-16(11)19/h8-9,17-18H,3-7H2,1-2H3
• InChIKey: AVPNUVDECPWAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107903
• PubChem CID: 16394698

CALCULATED PROPERTIES

• Acid pKa: 7.856519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.092124
• LogD (pH = 7.4): 3.9649053
• Log P: 4.0940175
• Molar Refractivity: 77.1545 cm^3
• Polarizability: 29.799671 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds