7,8-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 59640
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)O)O
• Canonical SMILES: Oc1cc2c(cc1O)oc(=O)c1c2CCC1
• InChI: InChI=1S/C12H10O4/c13-9-4-8-6-2-1-3-7(6)12(15)16-11(8)5-10(9)14/h4-5,13-14H,1-3H2
• InChIKey: SVJUCZRXXOSNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7,8-dihydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 7,8-Dihydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

Database IDs

• MDL Number: MFCD08741891
• PubChem SID: 162064403
• PubChem CID: 16394926

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.8500795
• LogD (pH = 7.4): 1.720322
• Log P: 1.8520168
• Molar Refractivity: 56.9483 cm^3
• Polarizability: 21.735779 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.84653
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds