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

• ChemBase编号: 174537
• 分子式: C24H26O12
• 平均质量: 506.45604
• 单一同位素质量: 506.14242627
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H26O12/c1-11-8-20(29)35-18-9-16(6-7-17(11)18)34-24-23(33-15(5)28)22(32-14(4)27)21(31-13(3)26)19(36-24)10-30-12(2)25/h6-9,19,21-24H,10H2,1-5H3/t19-,21-,22+,23-,24-/m1/s1
• InChIKey: GBHHLVBZMNCURY-PFKOEMKTSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl acetate
• 别名: 4-Methyl-7-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2,3,4,6-Tetra-O-acetyl-β-D-glucopyranoside

登记号

• CAS号: 67909-25-5
• PubChem SID: 164230447
• PubChem CID: 6455638

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2756225
• LogD (pH = 7.4): 1.2756225
• Log P: 1.2756225
• 摩尔折射率: 116.5619 cm^3
• 极化性: 47.305916 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