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

• ChemBase编号: 183303
• 分子式: C29H28O12
• 平均质量: 568.52542
• 单一同位素质量: 568.15807634
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(Oc2ccc3c(c2)oc(=O)cc3c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H28O12/c1-15(30)35-14-24-26(36-16(2)31)27(37-17(3)32)28(38-18(4)33)29(41-24)39-20-10-11-21-22(19-8-6-5-7-9-19)13-25(34)40-23(21)12-20/h5-13,24,26-29H,14H2,1-4H3/t24-,26-,27+,28-,29?/m1/s1
• InChIKey: QCLMGHOOPBXDPV-OJHKMLFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239213
• PubChem CID: 16395665

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4094265
• LogD (pH = 7.4): 2.4094265
• Log P: 2.4094265
• 摩尔折射率: 145.8326 cm^3
• 极化性: 54.951298 Å^3
• 极化表面积: 149.96 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: Derivatives & analogs of Natural Compounds