7-{[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase编号: 174510
• 分子式: C22H28O12
• 平均质量: 484.45052
• 单一同位素质量: 484.15807634
• SMILES: C1([C@H]([C@H](C([C@@H](O1)O[C@H]1[C@H](C(O[C@H](C1O)Oc1ccc2c(c1)oc(=O)cc2C)CO)O)O)O)O)C
• Canonical SMILES: OCC1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)C([C@H]([C@H]1O)O[C@@H]1OC(C)[C@H]([C@H](C1O)O)O)O
• InChI: InChI=1S/C22H28O12/c1-8-5-14(24)32-12-6-10(3-4-11(8)12)31-22-19(29)20(16(26)13(7-23)33-22)34-21-18(28)17(27)15(25)9(2)30-21/h3-6,9,13,15-23,25-29H,7H2,1-2H3/t9?,13?,15-,16+,17+,18?,19?,20+,21+,22-/m1/s1
• InChIKey: DGLDBLBGGJMALL-CFPNEKAVSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-methylchromen-2-one
• 别名: 7-[[3-O-(6-Deoxy-α-L-galactopyranosyl)-β-D-galactopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one; Fuc1-α-3Gal1-b-4-MU; 4-Methylumbelliferyl 3-O-(α-L-Fucopyranosyl)-β-D-galactopyranoside

登记号

• CAS号: 296776-06-2
• PubChem SID: 164230420
• PubChem CID: 71750689

理论计算性质

• Acid pKa: 11.941528
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -1.212805
• LogD (pH = 7.4): -1.2128173
• Log P: -1.2128049
• 摩尔折射率: 110.8255 cm^3
• 极化性: 44.970135 Å^3
• 极化表面积: 184.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false