4-[(3E)-4-[4-hydroxy(3,5-2H2)phenyl](2,2,5,5-2H4)hex-3-en-3-yl](2,6-2H2)phenol

• ChemBase ID: 167364
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: C(=C(\CC)/c1ccc(cc1)O)(/CC)\c1ccc(cc1)O
• Canonical SMILES: CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
• InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3E)-4-[4-hydroxy(3,5-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl](2,6-^2H₂)phenol
• IUPAC Traditional name: 4-[(3E)-4-[4-hydroxy(3,5-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl](2,6-^2H₂)phenol
• Synonyms: 4,4’[(1E)-1,2-Diethyl-1,2-ethenediyl]bisphenol-d8; Stilbestrol-d8; Stilboestrol-d8; DES-d8; Apstil-d8; Cyren A-d8; Distilbene-d8; Stilbetin-d8; trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8

Database IDs

• CAS Number: 91318-10-4
• PubChem SID: 162261497
• PubChem CID: 12312955

CALCULATED PROPERTIES

• Acid pKa: 9.129198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1937814
• LogD (pH = 7.4): 5.185866
• Log P: 5.193883
• Molar Refractivity: 83.2406 cm^3
• Polarizability: 32.150906 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 169-172°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - D445027

A synthetic, nonsteroidal estrogen.

REFERENCES

• Al-Badr, A.A., et al.: Anal. Profiles Drug Subs., 19, 145 (1990)