(2R,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 204608
• 分子式: C15H22O9
• 平均质量: 346.32978
• 单一同位素质量: 346.12638228
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]2C(=C[C@H]([C@@H]2C=CO1)O)CO
• Canonical SMILES: OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15+/m0/s1
• InChIKey: RJWJHRPNHPHBRN-DHUSWFQYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164260518
• PubChem CID: 11875891

理论计算性质

• Acid pKa: 12.20414
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.18187
• LogD (pH = 7.4): -3.1818767
• Log P: -3.18187
• 摩尔折射率: 79.1768 cm^3
• 极化性: 31.762482 Å^3
• 极化表面积: 149.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds