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

• ChemBase编号: 183767
• 分子式: C33H34O14
• 平均质量: 654.61466
• 单一同位素质量: 654.19485577
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@@H]1C(C([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c(c2)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O[C@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)OC(=O)C)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C33H34O14/c1-7-20-10-22-25(42-15(2)28(29(22)38)21-8-9-23-26(11-21)41-14-40-23)12-24(20)46-33-32(45-19(6)37)31(44-18(5)36)30(43-17(4)35)27(47-33)13-39-16(3)34/h8-12,27,30-33H,7,13-14H2,1-6H3/t27?,30-,31?,32?,33+/m1/s1
• InChIKey: GTZJXEKBDFHJCO-INVHTWQFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239677
• PubChem CID: 16395787

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 3.3137329
• LogD (pH = 7.4): 3.3137329
• Log P: 3.3137329
• 摩尔折射率: 157.6997 cm^3
• 极化性: 62.907646 Å^3
• 极化表面积: 168.42 Å^2
• 可自由旋转的化学键: 13
• 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