3-hydroxy-4,9-dimethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 59824
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c12c(c(=O)oc3c1ccc(c3C)O)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c1ccc(c(c1oc2=O)C)O
• InChI: InChI=1S/C15H16O3/c1-8-3-4-11-12(7-8)10-5-6-13(16)9(2)14(10)18-15(11)17/h5-6,8,16H,3-4,7H2,1-2H3
• InChIKey: GOVCMCBRRHXKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4,9-dimethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-4,9-dimethyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• Synonyms: 3-Hydroxy-4,9-dimethyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

Database IDs

• MDL Number: MFCD04213324
• PubChem SID: 162064587
• PubChem CID: 5738668

CALCULATED PROPERTIES

• Acid pKa: 8.211479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.399753
• LogD (pH = 7.4): 3.3386462
• Log P: 3.4005914
• Molar Refractivity: 69.1582 cm^3
• Polarizability: 26.544529 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