8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 128249
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: CC1Cc2c(c(ccc2)O)C(=O)O1
• Canonical SMILES: CC1Cc2cccc(c2C(=O)O1)O
• InChI: InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
• InChIKey: KWILGNNWGSNMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: mellein
• Synonyms: (-)-mellein; (R)-(-)-Mellein; Ochracin; 3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one; Mellein

Database IDs

• CAS Number: 480-33-1
• PubChem SID: 162222558
• PubChem CID: 28516
• Wikipedia Title: Mellein

CALCULATED PROPERTIES

• Acid pKa: 9.652554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5795906
• LogD (pH = 7.4): 2.5772188
• Log P: 2.579621
• Molar Refractivity: 47.7926 cm^3
• Polarizability: 18.318508 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true