[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 192485
• 分子式: C31H30O14
• 平均质量: 626.5615
• 单一同位素质量: 626.16355564
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2c(c(=O)c(co2)c2cc3c(OCCO3)cc2)cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCCO3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H30O14/c1-15(32)39-14-26-28(41-16(2)33)29(42-17(3)34)30(43-18(4)35)31(45-26)44-20-6-7-21-24(12-20)40-13-22(27(21)36)19-5-8-23-25(11-19)38-10-9-37-23/h5-8,11-13,26,28-31H,9-10,14H2,1-4H3/t26-,28-,29+,30-,31-/m1/s1
• InChIKey: MJRFCSQUAHKKFK-OVFXHNNVSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164248395
• PubChem CID: 16397855

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 2.043569
• LogD (pH = 7.4): 2.043569
• Log P: 2.043569
• 摩尔折射率: 147.4289 cm^3
• 极化性: 59.33562 Å^3
• 极化表面积: 168.42 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds