3-hydroxy-4-methyl-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-6-one

• ChemBase ID: 59637
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O)CCCCC3
• Canonical SMILES: Cc1c(O)ccc2c1oc(=O)c1c2CCCCC1
• InChI: InChI=1S/C15H16O3/c1-9-13(16)8-7-11-10-5-3-2-4-6-12(10)15(17)18-14(9)11/h7-8,16H,2-6H2,1H3
• InChIKey: SWBDIHXOLXVPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methyl-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-4-methyl-7H,8H,9H,10H,11H-cyclohepta[c]chromen-6-one
• Synonyms: 3-Hydroxy-4-methyl-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one

Database IDs

• MDL Number: MFCD03029846
• PubChem SID: 162064400
• PubChem CID: 5322386

CALCULATED PROPERTIES

• Acid pKa: 8.212351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5573044
• LogD (pH = 7.4): 3.4963114
• Log P: 3.5581408
• Molar Refractivity: 69.2106 cm^3
• Polarizability: 26.54454 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