(2S,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate

• ChemBase编号: 186390
• 分子式: C26H32O5
• 平均质量: 424.52928
• 单一同位素质量: 424.22497412
• SMILES: [C@]12([C@@H](C([C@@H](OC(=O)C)CC2)(C)C)CCC(=C)[C@H]1COc1cc2oc(=O)ccc2cc1)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@H]2COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23+,26+/m1/s1
• InChIKey: MNGYOFNIAOWXIT-XQJVOIGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
• IUPAC传统名: (2S,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-2-yl acetate

登记号

• PubChem SID: 164242300
• PubChem CID: 1771505

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.776222
• LogD (pH = 7.4): 4.776222
• Log P: 4.776222
• 摩尔折射率: 118.7457 cm^3
• 极化性: 46.746307 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Racemic
• 分类: Genuine Natural Compounds