14-methyl-11-phenyl-8,13,15-trioxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6-tetraen-9-one

• ChemBase ID: 173679
• Molecular Formular: C19H14O4
• Molecular Mass: 306.31206
• Monoisotopic Mass: 306.08920893
• SMILES: c1ccc2c(c1)c1c(c(=O)o2)C(C2C(O1)(O2)C)c1ccccc1
• Canonical SMILES: O=c1oc2ccccc2c2c1C(c1ccccc1)C1C(O2)(O1)C
• InChI: InChI=1S/C19H14O4/c1-19-17(23-19)14(11-7-3-2-4-8-11)15-16(22-19)12-9-5-6-10-13(12)21-18(15)20/h2-10,14,17H,1H3
• InChIKey: UWQGTFVNMFSCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methyl-11-phenyl-8,13,15-trioxatetracyclo[8.5.0.0^2,^7.0^1^2,^1^4]pentadeca-1(10),2,4,6-tetraen-9-one
• IUPAC Traditional name: 14-methyl-11-phenyl-8,13,15-trioxatetracyclo[8.5.0.0^2,^7.0^1^2,^1^4]pentadeca-1(10),2,4,6-tetraen-9-one
• Synonyms: rac-2-Methyl-2,3-epoxy-4-phenyl-4H-pyrano[3,2-c]benzopyran-5-one

Database IDs

• CAS Number: 1217816-92-6
• PubChem SID: 164229589
• PubChem CID: 14622174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.978642
• LogD (pH = 7.4): 2.978642
• Log P: 2.978642
• Molar Refractivity: 83.8883 cm^3
• Polarizability: 32.575356 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M304400

Intermediate in the preparation of Warfarin metabolites