4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase编号: 6203
• 分子式: C17H22O2
• 平均质量: 258.35538
• 单一同位素质量: 258.16197994
• SMILES: C1[C@H]2C(=CC[C@@H]1C(C)(C)O[C@@H]2c1ccc(O)cc1)C
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1[C@H](OC2(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
• InChIKey: BBZPJHFECDCNGT-BPUTZDHNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC传统名: 4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• 别名: 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

登记号

• PubChem SID: 160969628; 99445066
• PubChem CID: 15942662

理论计算性质

JChem

• Acid pKa: 9.471951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.744924
• LogD (pH = 7.4): 3.7413273
• Log P: 3.74497
• 摩尔折射率: 77.6158 cm^3
• 极化性: 30.18808 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.76
• LOG S: -3.86
• 溶解度: 3.55e-02 g/l

详细说明

DrugBank - DB08595

Drug information: experimental