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

• ChemBase编号: 4739
• 分子式: C16H20O3
• 平均质量: 260.3282
• 单一同位素质量: 260.1412445
• SMILES: C1[C@H]2C(=CC[C@]1(CO)CO[C@H]2c1ccc(O)cc1)C
• Canonical SMILES: OC[C@]12CO[C@H]([C@@H](C2)C(=CC1)C)c1ccc(cc1)O
• InChI: InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
• InChIKey: XXIFNRNIQJKFLP-XHSDSOJGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968171; 99443557
• PubChem CID: 6852154

理论计算性质

JChem

• Acid pKa: 9.471971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1450021
• LogD (pH = 7.4): 2.1414053
• Log P: 2.1450481
• 摩尔折射率: 74.7316 cm^3
• 极化性: 28.95279 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: 2.04
• LOG S: -3.36
• 溶解度: 1.13e-01 g/l

详细说明

DrugBank - DB07086

Drug information: experimental