(3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-(iodomethyl)-2-phenoxyoxan-3-yl acetate

• ChemBase编号: 208807
• 分子式: C18H21IO8
• 平均质量: 492.25901
• 单一同位素质量: 492.02811563
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1ccccc1)CI)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: IC[C@H]1OC(Oc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H21IO8/c1-10(20)23-15-14(9-19)27-18(26-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18?/m1/s1
• InChIKey: GSJYCHGFHMUGRN-IHAUNJBESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-(iodomethyl)-2-phenoxyoxan-3-yl acetate
• IUPAC传统名: (3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-(iodomethyl)-2-phenoxyoxan-3-yl acetate

登记号

• PubChem SID: 164264717
• PubChem CID: 16402439

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.539446
• LogD (pH = 7.4): 2.539446
• Log P: 2.539446
• 摩尔折射率: 99.075 cm^3
• 极化性: 40.65449 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds