103063-09-8 (2(3H)-呋喃酮,二氢-5-[(1R,2R)-2-羟基-2-甲基-5-氧代-3-环戊烯-1-基]-3-亚甲基-4-(3-氧代丁基)-,(4S,5S)-,2(3H)-Furanone,dihydro-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxo-3-cyclopenten-1-yl]-3-methylene-4-(3-oxobutyl)-,(4S,5S)-)

CAS号:
103063-09-8
中文名称:
2(3H)-呋喃酮,二氢-5-[(1R,2R)-2-羟基-2-甲基-5-氧代-3-环戊烯-1-基]-3-亚甲基-4-(3-氧代丁基)-,(4S,5S)-
英文名称:
2(3H)-Furanone,dihydro-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxo-3-cyclopenten-1-yl]-3-methylene-4-(3-oxobutyl)-,(4S,5S)-
分子式:
C15H18O5
分子量:
278.300425052643

2(3H)-呋喃酮,二氢-5-[(1R,2R)-2-羟基-2-甲基-5-氧代-3-环戊烯-1-基]-3-亚甲基-4-(3-氧代丁基)-,(4S,5S)-(103063-09-8)名称与标识符

名称

英文别名:
2(3H)-Furanone,dihydro-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxo-3-cyclopenten-1-yl]-3-methylene-4-(3-oxobutyl)-,(4S,5S)-;2(3H)-Furanone,dihydro-5-(2-hydroxy-2-methyl-5-oxo-3-cyclopenten-1-yl)-3-methylene-4-(3-oxobutyl)-,[4S-[4a,5b(1S*,2S*)]]-;seco-Tanapartholide B;Secotanapartholide B;2(3H)-Furanone, dihydro-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxo-3-cyclopenten-1-yl]-3-methylene-4-(3-oxobutyl)-, (4S,5S)-;

标识符

InChIKey:
RTOGTHJTQOMSQZ-QMPIGLIWSA-N
Inchi:
1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12+,13-,15+/m0/s1
SMILES:
O1[C@H]([C@H]2C(=O)C=C[C@]2(O)C)[C@@H](CCC(=O)C)C(=C)C1=O

2(3H)-呋喃酮,二氢-5-[(1R,2R)-2-羟基-2-甲基-5-氧代-3-环戊烯-1-基]-3-亚甲基-4-(3-氧代丁基)-,(4S,5S)-(103063-09-8)物化性质

实验特性

  • PSA : 80.67
  • 沸点 : 506.8±50.0 °C(Predicted)
  • 酸度系数(pKa) : 12.58±0.40(Predicted)
  • 密度 : 1.24±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 278.11544
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 重原子数量 : 20
  • 疏水参数计算参考值(XlogP) : -0.353