4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

• ChemBase编号: 4740
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: C[C@@H]1[C@H]2[C@@H](C)CC[C@]1(CO)CO[C@H]2c1ccc(O)cc1
• Canonical SMILES: OC[C@@]12CC[C@@H]([C@H]([C@H]2C)[C@@H](OC1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1
• InChIKey: YMSZEVAWRFDVQX-GHVWTTSJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol
• IUPAC传统名: 4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol
• 别名: 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

登记号

• PubChem SID: 160968172; 99443558
• PubChem CID: 46937048

理论计算性质

JChem

• Acid pKa: 9.472223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8376007
• LogD (pH = 7.4): 2.834006
• Log P: 2.8376467
• 摩尔折射率: 78.4302 cm^3
• 极化性: 31.035816 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.4
• LOG S: -3.7
• 溶解度: 5.58e-02 g/l

详细说明

DrugBank - DB07087

Drug information: experimental