5-[(1R,2R,4aS,8aS)-2-(acetyloxy)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl acetate

• ChemBase编号: 207610
• 分子式: C24H40O4
• 平均质量: 392.572
• 单一同位素质量: 392.29265976
• SMILES: [C@]12([C@H]([C@](OC(=O)C)(CC[C@H]1C(CCC2)(C)C)C)CCC(OC(=O)C)(C=C)C)C
• Canonical SMILES: C=CC(OC(=O)C)(CC[C@H]1[C@@](C)(CC[C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)C
• InChI: InChI=1S/C24H40O4/c1-9-22(6,27-17(2)25)15-11-20-23(7)14-10-13-21(4,5)19(23)12-16-24(20,8)28-18(3)26/h9,19-20H,1,10-16H2,2-8H3/t19-,20+,22?,23-,24+/m0/s1
• InChIKey: JRCDNYSMCYLMMV-DFYWIZEISA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2R,4aS,8aS)-2-(acetyloxy)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl acetate
• IUPAC传统名: 5-[(1R,2R,4aS,8aS)-2-(acetyloxy)-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl acetate

登记号

• PubChem SID: 164263520
• PubChem CID: 16401882

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.219109
• LogD (pH = 7.4): 5.219109
• Log P: 5.219109
• 摩尔折射率: 111.2859 cm^3
• 极化性: 44.76109 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds