1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 59641
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3O)C
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C14H14O3/c1-8-6-11(15)13-9-4-2-3-5-10(9)14(16)17-12(13)7-8/h6-7,15H,2-5H2,1H3
• InChIKey: KAIMSUNJCRGFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 1-hydroxy-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• Synonyms: 1-Hydroxy-3-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

Database IDs

• MDL Number: MFCD01847420
• PubChem SID: 162064404
• PubChem CID: 5349665

CALCULATED PROPERTIES

• Acid pKa: 7.6588187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1105893
• LogD (pH = 7.4): 2.9244864
• Log P: 3.1135721
• Molar Refractivity: 64.6096 cm^3
• Polarizability: 24.704565 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds