2-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl acetate

• ChemBase编号: 193941
• 分子式: C18H32O3
• 平均质量: 296.44488
• 单一同位素质量: 296.23514488
• SMILES: [C@@]12(C(C(CCC2)(C)C)CC[C@]([C@@H]1CCOC(=O)C)(O)C)C
• Canonical SMILES: CC(=O)OCC[C@H]1[C@](C)(O)CCC2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C18H32O3/c1-13(19)21-12-8-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,5)20/h14-15,20H,6-12H2,1-5H3/t14?,15-,17+,18-/m1/s1
• InChIKey: WAZIVOKZWOLZGT-GLXGZUSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl acetate
• IUPAC传统名: 2-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]ethyl acetate

登记号

• PubChem SID: 164249851
• PubChem CID: 14563326

理论计算性质

• Acid pKa: 14.768676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2618213
• LogD (pH = 7.4): 3.2618213
• Log P: 3.2618213
• 摩尔折射率: 84.0623 cm^3
• 极化性: 33.806656 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds