1,3,6,7-tetrahydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

• ChemBase编号: 204523
• 分子式: C19H18O11
• 平均质量: 422.33962
• 单一同位素质量: 422.0849114
• SMILES: c12c(=O)c3c(oc2cc(c(C2O[C@@H]([C@H]([C@H]([C@H]2O)O)O)CO)c1O)O)cc(c(c3)O)O
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O
• InChI: InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17-,18-,19?/m1/s1
• InChIKey: AEDDIBAIWPIIBD-BTHJAWFTSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6,7-tetrahydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
• IUPAC传统名: 1,3,6,7-tetrahydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

登记号

• PubChem SID: 164260433
• PubChem CID: 16401155

理论计算性质

• Acid pKa: 7.020091
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -0.3748384
• LogD (pH = 7.4): -1.0156785
• Log P: -0.36194196
• 摩尔折射率: 97.8582 cm^3
• 极化性: 38.200047 Å^3
• 极化表面积: 197.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds