(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-(oxiran-2-yl)butyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase编号: 186074
• 分子式: C20H36O3
• 平均质量: 324.49804
• 单一同位素质量: 324.26644501
• SMILES: [C@@]12([C@H](C(CCC2)(C)C)CC[C@]([C@@H]1CC[C@@](C1OC1)(O)C)(O)C)C
• Canonical SMILES: C[C@@](C1OC1)(CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)O
• InChI: InChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,21)15(18)8-12-20(5,22)16-13-23-16/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16?,18-,19+,20-/m0/s1
• InChIKey: SSSOHKBYCPCHHD-FMSLRJNNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-(oxiran-2-yl)butyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC传统名: (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-(oxiran-2-yl)butyl]-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol

登记号

• PubChem SID: 164241984
• PubChem CID: 15825565

理论计算性质

• Acid pKa: 13.982515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4468746
• LogD (pH = 7.4): 3.4468749
• Log P: 3.446875
• 摩尔折射率: 92.5649 cm^3
• 极化性: 37.308193 Å^3
• 极化表面积: 52.99 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

• 简要说明: Isomers
• 分类: Rare Genuine Natural Compounds