4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase编号: 4847
• 分子式: C18H24O3
• 平均质量: 288.38136
• 单一同位素质量: 288.17254463
• SMILES: C[C@H]1[C@H]2C(=C[C@H](C)[C@]1(CO)CO[C@H]2c1ccc(O)cc1)C
• Canonical SMILES: OC[C@]12CO[C@H]([C@@H]([C@@H]2C)C(=C[C@@H]1C)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
• InChIKey: DTZWKYVREFMAJA-QXWBOSQLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC传统名: 4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• 别名: 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

登记号

• PubChem SID: 160968279; 99443666
• PubChem CID: 6857699

理论计算性质

JChem

• Acid pKa: 9.471963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7190404
• LogD (pH = 7.4): 2.7154436
• Log P: 2.7190864
• 摩尔折射率: 83.8288 cm^3
• 极化性: 32.63736 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: 2.52
• LOG S: -3.76
• 溶解度: 5.03e-02 g/l

详细说明

DrugBank - DB07195

Drug information: experimental