5-ethenyl-1-methylphenanthrene-2,7-diol

• ChemBase ID: 165383
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: c1c(cc2c(c1C=C)c1c(cc2)c(c(cc1)O)C)O
• Canonical SMILES: C=Cc1cc(O)cc2c1c1ccc(c(c1cc2)C)O
• InChI: InChI=1S/C17H14O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3-9,18-19H,1H2,2H3
• InChIKey: GSSPKCPIRDPBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-1-methylphenanthrene-2,7-diol
• IUPAC Traditional name: 5-ethenyl-1-methylphenanthrene-2,7-diol
• Synonyms: 5-Ethenyl-1-methyl-2,7-phenanthrenediol; Dehydroeffusol; Dehydro Effusol

Database IDs

• CAS Number: 137319-34-7
• PubChem SID: 162259516
• PubChem CID: 5316810

CALCULATED PROPERTIES

• Acid pKa: 9.170379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5951
• LogD (pH = 7.4): 4.5879183
• Log P: 4.595192
• Molar Refractivity: 77.6477 cm^3
• Polarizability: 32.00024 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229615

A new Phenanthrene derivatives.

REFERENCES

• Della Greca, M., et al.: Phytochemistry, 60, 633 (2002)
• Li, H., et al.: Acta Pharm. Sin., 42, 174 (2002)