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

• ChemBase编号: 181723
• 分子式: C20H38O2
• 平均质量: 310.51452
• 单一同位素质量: 310.28718046
• SMILES: [C@@]12([C@H](C(CCC2)(C)C)CC[C@]([C@@H]1CC[C@@](O)(CC)C)(O)C)C
• Canonical SMILES: CC[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C20H38O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h15-16,21-22H,7-14H2,1-6H3/t15-,16+,18-,19-,20+/m0/s1
• InChIKey: VWPNQCLIQCRCCG-HHUCQEJWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237633
• PubChem CID: 11872152

理论计算性质

• Acid pKa: 19.02321
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.484938
• LogD (pH = 7.4): 4.4849386
• Log P: 4.4849386
• 摩尔折射率: 93.0928 cm^3
• 极化性: 37.35764 Å^3
• 极化表面积: 40.46 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: Rare Genuine Natural Compounds