7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 198950
• 分子式: C18H20O8
• 平均质量: 364.3466
• 单一同位素质量: 364.1158176
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCC2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H20O8/c19-7-13-14(20)15(21)16(22)18(26-13)24-8-4-5-10-9-2-1-3-11(9)17(23)25-12(10)6-8/h4-6,13-16,18-22H,1-3,7H2/t13-,14-,15+,16-,18-/m1/s1
• InChIKey: UALXNENDWFCHRN-XLKGFZLASA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164254860
• PubChem CID: 7086419

理论计算性质

• Acid pKa: 12.20014
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.11248603
• LogD (pH = 7.4): -0.112492815
• Log P: -0.112485945
• 摩尔折射率: 87.1118 cm^3
• 极化性: 34.815376 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