2-(hydroxymethyl)-6-{[4-(4-hydroxyphenyl)butan-2-yl]oxy}oxane-3,4,5-triol

• ChemBase编号: 129273
• 分子式: C16H24O7
• 平均质量: 328.35756
• 单一同位素质量: 328.15220311
• SMILES: CC(CCc1ccc(cc1)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(OC(CCc2ccc(cc2)O)C)C(C(C1O)O)O
• InChI: InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3
• InChIKey: KLLYDTMVSVIJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-6-{[4-(4-hydroxyphenyl)butan-2-yl]oxy}oxane-3,4,5-triol
• IUPAC传统名: 2-(hydroxymethyl)-6-{[4-(4-hydroxyphenyl)butan-2-yl]oxy}oxane-3,4,5-triol
• 别名: Betuloside; (-)-rhododendrin; Rhododendrin

登记号

• CAS号: 497-78-9
• PubChem SID: 162223567
• PubChem CID: 3536732; 442538
• CHEMBL: 1086682
• Chemspider ID: 390960
• 维基百科标题: Rhododendrin

理论计算性质

• Acid pKa: 10.290788
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.28129297
• LogD (pH = 7.4): 0.2807449
• Log P: 0.28129998
• 摩尔折射率: 81.0429 cm^3
• 极化性: 32.510857 Å^3
• 极化表面积: 119.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true