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

• ChemBase编号: 184811
• 分子式: C26H34O6
• 平均质量: 442.54456
• 单一同位素质量: 442.23553881
• SMILES: [C@]12([C@@H](C([C@@H](OC(=O)C)CC2)(C)C)CC[C@@]([C@H]1COc1cc2oc(=O)ccc2cc1)(O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]([C@H]2COc1ccc2c(c1)oc(=O)cc2)(C)O)C
• InChI: InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20-,21+,22+,25-,26+/m1/s1
• InChIKey: RIPKCRCUFJSKKD-AWFZIUMBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240721
• PubChem CID: 11908387

理论计算性质

• Acid pKa: 14.699054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7722638
• LogD (pH = 7.4): 3.7722638
• Log P: 3.7722638
• 摩尔折射率: 120.6285 cm^3
• 极化性: 47.619263 Å^3
• 极化表面积: 82.06 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