4-[(3S,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

• ChemBase编号: 169963
• 分子式: C18H22O2
• 平均质量: 270.36608
• 单一同位素质量: 270.16197994
• SMILES: c1(ccc(cc1)[C@H]([C@@H](c1ccc(cc1)O)CC)CC)O
• Canonical SMILES: CC[C@@H]([C@@H](c1ccc(cc1)O)CC)c1ccc(cc1)O
• InChI: InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m1/s1
• InChIKey: PBBGSZCBWVPOOL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
• IUPAC传统名: 4-[(3S,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
• 别名: rel-4,4'-[(1R,2S)-1,2-Diethyl-1,2-ethanediyl]bisphenol; meso-3,4-Di(p-hydroxyphenyl)-n-hexane; Cycloestrol; Erythrohexestrol; Estrifar; Hexron; Hormoestrol; Mesohexestrol; NSC 9894; Sinestrol; Synestrol; Synoestrol; Synthovo; Syntrogene; Estronal; meso-Hexestrol; Hexestrol

登记号

• CAS号: 84-16-2
• PubChem SID: 162264095
• PubChem CID: 688058

理论计算性质

• Acid pKa: 9.926587
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3656373
• LogD (pH = 7.4): 5.36437
• Log P: 5.3656535
• 摩尔折射率: 82.6572 cm^3
• 极化性: 32.048504 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Methanol
• 外观: Off-White Solid
• 熔点: 185-188°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H295300

Estrogen; antineoplastic (hormonal).

参考文献

• Aboul-Enein, H.Y., et al.: Anal. Profiles Drug Subs., 11, 347 (1982)