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

• ChemBase ID: 59906
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(=O)c2c(c3c(o1)cc(cc3)O)CCCCC2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c1c2CCCCC1
• InChI: InChI=1S/C14H14O3/c15-9-6-7-11-10-4-2-1-3-5-12(10)14(16)17-13(11)8-9/h6-8,15H,1-5H2
• InChIKey: XWZHCDCMXBLZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83688-44-2
• MDL Number: MFCD02338733
• PubChem SID: 162064669
• PubChem CID: 5415867

CALCULATED PROPERTIES

• Acid pKa: 7.7663403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0423887
• LogD (pH = 7.4): 2.8905053
• Log P: 3.0447195
• Molar Refractivity: 64.1694 cm^3
• Polarizability: 24.778917 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 3.754

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds