[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate

• ChemBase编号: 111863
• 分子式: C20H24O10
• 平均质量: 424.39856
• 单一同位素质量: 424.13694697
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H24O10/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(30-16)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: HPKPFIHCMIKXMU-OUUBHVDSSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
• 别名: PHENYL-2,3,4,6-TETRA-O-ACETYL-β-D-GLUCOSIDE

登记号

• PubChem SID: 162106531
• PubChem CID: 6618208

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1661141
• LogD (pH = 7.4): 1.1661141
• Log P: 1.1661141
• 摩尔折射率: 96.7893 cm^3
• 极化性: 40.035408 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05221416

MP Biomedicals Rare Chemical collection