15-hydroxy-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2(7),11,13,15,17-hexaen-8-one

• ChemBase ID: 59913
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: c12oc(=O)c3c(c1ccc1c2cccc1O)CCCC3
• Canonical SMILES: O=c1oc2c(c3c1CCCC3)ccc1c2cccc1O
• InChI: InChI=1S/C17H14O3/c18-15-7-3-6-12-11(15)8-9-13-10-4-1-2-5-14(10)17(19)20-16(12)13/h3,6-9,18H,1-2,4-5H2
• InChIKey: RJMGRGVAXQHCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-hydroxy-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2(7),11,13,15,17-hexaen-8-one
• IUPAC Traditional name: 15-hydroxy-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2(7),11,13,15,17-hexaen-8-one
• Synonyms: 1-Hydroxy-7,8,9,10-tetrahydro-6H-dibenzo[c,h]chromen-6-one

Database IDs

• MDL Number: MFCD06623747
• PubChem SID: 162064676
• PubChem CID: 223320

CALCULATED PROPERTIES

• Acid pKa: 9.516704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.589586
• LogD (pH = 7.4): 3.5863414
• Log P: 3.5896275
• Molar Refractivity: 76.0186 cm^3
• Polarizability: 30.462357 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