1-(3-methoxy-4-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

• ChemBase编号: 184873
• 分子式: C16H22O8
• 平均质量: 342.34108
• 单一同位素质量: 342.13146766
• SMILES: [C@@H]1(C(C([C@@H](C(O1)CO)O)O)O)Oc1c(cc(C(=O)CC)cc1)OC
• Canonical SMILES: OCC1O[C@@H](Oc2ccc(cc2OC)C(=O)CC)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C16H22O8/c1-3-9(18)8-4-5-10(11(6-8)22-2)23-16-15(21)14(20)13(19)12(7-17)24-16/h4-6,12-17,19-21H,3,7H2,1-2H3/t12?,13-,14?,15?,16-/m1/s1
• InChIKey: ZLJVCXLTFBUWGK-BLJPBYAASA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one
• IUPAC传统名: 1-(3-methoxy-4-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

登记号

• PubChem SID: 164240783
• PubChem CID: 25088387

理论计算性质

• Acid pKa: 12.200001
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.49787557
• LogD (pH = 7.4): -0.49788237
• Log P: -0.4978755
• 摩尔折射率: 81.6762 cm^3
• 极化性: 32.754856 Å^3
• 极化表面积: 125.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds