(2S,3R,4R,5R,6S)-2-{4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 305161
• 分子式: C25H32O10
• 平均质量: 492.51558
• 单一同位素质量: 492.19954722
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)CO)O)CCCO
• Canonical SMILES: OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25-/m0/s1
• InChIKey: PHHIEOZUONPPQY-ROQFLNLZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4R,5R,6S)-2-{4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-6-methyloxane-3,4,5-triol
• 别名: Massonianoside B

登记号

• CAS号: 188300-19-8

理论计算性质

• Acid pKa: 9.980253
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 0.58945996
• LogD (pH = 7.4): 0.5883415
• Log P: 0.58947426
• 摩尔折射率: 123.6127 cm^3
• 极化性: 48.801563 Å^3
• 极化表面积: 158.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder