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

• ChemBase编号: 184069
• 分子式: C22H26O12
• 平均质量: 482.43464
• 单一同位素质量: 482.14242627
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(ccc(c1)C=O)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: O=Cc1ccc(c(c1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC
• InChI: InChI=1S/C22H26O12/c1-11(24)29-10-18-19(30-12(2)25)20(31-13(3)26)21(32-14(4)27)22(34-18)33-17-8-15(9-23)6-7-16(17)28-5/h6-9,18-22H,10H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: NUZRCGHCJJERSY-QMCAAQAGSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(5-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(5-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164239979
• PubChem CID: 11988995

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.7209451
• LogD (pH = 7.4): 0.7209451
• Log P: 0.7209451
• 摩尔折射率: 109.8365 cm^3
• 极化性: 44.546482 Å^3
• 极化表面积: 149.96 Å^2
• 可自由旋转的化学键: 13
• 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