2-chloro-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: 202890
• 分子式: C19H21ClO8
• 平均质量: 412.81824
• 单一同位素质量: 412.09249531
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2c(c3c(c(=O)o2)CCCC3)cc1Cl
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17-,19-/m1/s1
• InChIKey: LSGJJYGZIDASIJ-OGJJZOIMSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-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: 2-chloro-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: 164258800
• PubChem CID: 7091267

理论计算性质

• Acid pKa: 12.20007
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.9361273
• LogD (pH = 7.4): 0.9361205
• Log P: 0.9361274
• 摩尔折射率: 96.5176 cm^3
• 极化性: 38.599586 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