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

• ChemBase编号: 206225
• 分子式: C25H28O12
• 平均质量: 520.48262
• 单一同位素质量: 520.15807634
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1cc2oc(=O)c(c(c2cc1)C)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c(c3C)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H28O12/c1-11-12(2)24(30)36-19-9-17(7-8-18(11)19)35-25-23(34-16(6)29)22(33-15(5)28)21(32-14(4)27)20(37-25)10-31-13(3)26/h7-9,20-23,25H,10H2,1-6H3/t20-,21+,22+,23-,25-/m1/s1
• InChIKey: VHGVNYJEZVVZRL-LEKAPFLCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262135
• PubChem CID: 16401557

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.671173
• LogD (pH = 7.4): 1.671173
• Log P: 1.671173
• 摩尔折射率: 120.919 cm^3
• 极化性: 49.125866 Å^3
• 极化表面积: 149.96 Å^2
• 可自由旋转的化学键: 11
• 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