2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl N-phenylcarbamate

• ChemBase编号: 186631
• 分子式: C23H35NO3
• 平均质量: 373.5289
• 单一同位素质量: 373.26169399
• SMILES: [C@@]12([C@H](C(CCC2)(C)C)CC[C@]([C@@H]1CCOC(=O)Nc1ccccc1)(O)C)C
• Canonical SMILES: O=C(Nc1ccccc1)OCC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C23H35NO3/c1-21(2)13-8-14-22(3)18(21)11-15-23(4,26)19(22)12-16-27-20(25)24-17-9-6-5-7-10-17/h5-7,9-10,18-19,26H,8,11-16H2,1-4H3,(H,24,25)/t18-,19+,22-,23+/m0/s1
• InChIKey: XEMYEKIWQRPWRD-JFSTXAPLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl N-phenylcarbamate
• IUPAC传统名: 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate

登记号

• PubChem SID: 164242541
• PubChem CID: 11873349

理论计算性质

• Log P: 5.1695204
• 摩尔折射率: 109.1941 cm^3
• 极化性: 42.6844 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 13.037229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.1695204
• LogD (pH = 7.4): 5.1695194

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds