14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene

• ChemBase ID: 176437
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: c1ccc2c(c1)c1c(cc2)C=CC2C1O2
• Canonical SMILES: c1ccc2c(c1)c1c(cc2)C=CC2C1O2
• InChI: InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H
• InChIKey: SHJAOFFXDWCMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-oxatetracyclo[8.5.0.0^2,^7.0^1^3,^1^5]pentadeca-1(10),2,4,6,8,11-hexaene
• IUPAC Traditional name: phenanthrene 3,4-oxide
• Synonyms: 1a,9c-Dihydro-phenanthro[3,4-b]oxirene; Phenanthrene 3,4-Oxide

Database IDs

• CAS Number: 39834-45-2
• PubChem SID: 164232347
• PubChem CID: 148324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1476514
• LogD (pH = 7.4): 3.1476514
• Log P: 3.1476514
• Molar Refractivity: 60.3199 cm^3
• Polarizability: 24.369808 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P294815

An initial mammalian metabolite of Phenanthrene.

REFERENCES

• Boyd, D., et al.: J. Chem. Soc., Perkin Trans. 1., 5, 1477 (1981)