3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 202138
• 分子式: C19H22O8
• 平均质量: 378.37318
• 单一同位素质量: 378.13146766
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2oc(=O)c3c(c2cc1)CCCC3
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCCC2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H22O8/c20-8-14-15(21)16(22)17(23)19(27-14)25-9-5-6-11-10-3-1-2-4-12(10)18(24)26-13(11)7-9/h5-7,14-17,19-23H,1-4,8H2/t14-,15-,16+,17-,19-/m1/s1
• InChIKey: SJHMOBODHQGXRF-OGJJZOIMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164258048
• PubChem CID: 7088497

理论计算性质

• Acid pKa: 12.20014
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.33208263
• LogD (pH = 7.4): 0.33207583
• Log P: 0.33208272
• 摩尔折射率: 91.7128 cm^3
• 极化性: 36.639465 Å^3
• 极化表面积: 125.68 Å^2
• 可自由旋转的化学键: 3
• 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