53823-10-2 (三氟甲苷,Trifloroside)

CAS号:
53823-10-2
中文名称:
三氟甲苷
英文名称:
Trifloroside
分子式:
C35H42O20
分子量:
782.695992946625

三氟甲苷(53823-10-2)名称与标识符

名称

英文别名:
Trifloroside;Benzoic acid, 3-(beta-D-glucopranosyloxy)-2-hydroxy-, ester with 5-ethenyl-4,4a,5,6-tetrahydro-6-((2,3,6-tri-O-acetyl-beta-D-glucopyranosyl)oxy)-1H,3H-pyrano(3,4-c)pyran-1-one, (4aS-(4aalpha,5beta,6alpha))-;DTXSID901317839;HY-N8837;[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate;AKOS040762450;(2S,3R,4S,5R,6R)-6-(Acetoxymethyl)-5-((2-hydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoyl)oxy)-2-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-3,4-diyl diacetate;(4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,6-tri-O-acetyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranoside;FS-8812;CS-0149150;53823-10-2;1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-[[2,3,6-tri-O-acetyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranosyl]oxy]-, (4aS,5R,6S)-;CHEBI:132850;(2S,3R,4S,5R,6S)-6-(((3S,4S,4as)-4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano(3,4-c)pyran-3-yl)oxy)-4,5-bis(acetyloxy)-2-((acetyloxy)methyl)oxan-3-yl 2-hydroxy-3-(((2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)benzoic acid;((2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(((3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-3-yl)oxy)oxan-3-yl) 2-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate;(4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-6-yl 2,3,6-tri-O-acetyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranoside;(2R,3R,4S,5R,6S)-6-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl 2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate;(2S,3R,4S,5R,6S)-6-{[(3S,4S,4as)-4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl 2-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid;

标识符

InChIKey:
RMBMLYUFYBZPCX-XQARLGSBSA-N
Inchi:
1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18+,22-,23-,25-,26+,27-,28-,29+,30-,33+,34-,35+/m1/s1
SMILES:
O1[C@H](COC(C)=O)[C@H]([C@@H]([C@H]([C@@H]1O[C@H]1[C@H](C=C)[C@H]2C(C(=O)OCC2)=CO1)OC(C)=O)OC(C)=O)OC(C1C=CC=C(C=1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O

三氟甲苷(53823-10-2)物化性质

实验特性

  • 沸点 : 926.2±65.0 °C at 760 mmHg
  • 蒸气压 : 0.0±0.3 mmHg at 25°C
  • 闪点 : 284.7±27.8 °C
  • 颜色与性状 : Powder
  • 密度 : 1.5±0.1 g/cm3

计算特性

  • 精确分子量 : 782.22694372g/mol
  • 氢键供体数量 : 5
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 16
  • 同位素质量 : 782.22694372g/mol
  • 重原子数量 : 55
  • 复杂度 : 1450
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 13
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.5
  • 拓扑分子极性表面积 : 279Ų

三氟甲苷(53823-10-2)相关文献

三氟甲苷(53823-10-2)参考资料

Reaxys RN:
PubChem CID: