128255-53-8 (螺[2H-环戊烷[7,8]萘[1,2-b]肟-2,2'(5'H)-呋喃]-5,5'(3H)-二酮,6-[(1S)-1-[(1S,3R,5R)-1-乙基-5,6,6-三甲基-2,7,8-三氧杂双环[3.2.1]辛-3-基]乙基]-1a,3',4',5a,6,7,8,8a,8b,8c-十氢-3,5a-二甲基-(1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-,Spiro[2H-cyclopenta[7,8]naphth[1,2-b]oxirene-2,2'(5'H)-furan]-5,5'(3H)-dione, 6-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]oct-3-yl]ethyl]-1a,3',4',5a,6,7,8,8a,8b,8c-decahydro-3,5a-dimethyl-, (1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-)

CAS号:
128255-53-8
中文名称:
螺[2H-环戊烷[7,8]萘[1,2-b]肟-2,2'(5'H)-呋喃]-5,5'(3H)-二酮,6-[(1S)-1-[(1S,3R,5R)-1-乙基-5,6,6-三甲基-2,7,8-三氧杂双环[3.2.1]辛-3-基]乙基]-1a,3',4',5a,6,7,8,8a,8b,8c-十氢-3,5a-二甲基-(1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-
英文名称:
Spiro[2H-cyclopenta[7,8]naphth[1,2-b]oxirene-2,2'(5'H)-furan]-5,5'(3H)-dione, 6-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]oct-3-yl]ethyl]-1a,3',4',5a,6,7,8,8a,8b,8c-decahydro-3,5a-dimethyl-, (1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-
分子式:
C30H42O7
分子量:
514.65029001236
植物源:

螺[2H-环戊烷[7,8]萘[1,2-b]肟-2,2'(5'H)-呋喃]-5,5'(3H)-二酮,6-[(1S)-1-[(1S,3R,5R)-1-乙基-5,6,6-三甲基-2,7,8-三氧杂双环[3.2.1]辛-3-基]乙基]-1a,3',4',5a,6,7,8,8a,8b,8c-十氢-3,5a-二甲基-(1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-(128255-53-8)名称与标识符

名称

英文别名:
Spiro[2H-cyclopenta[7,8]naphth[1,2-b]oxirene-2,2'(5'H)-furan]-5,5'(3H)-dione,6-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]oct-3-yl]ethyl]-1a,3',4',5a,6,7,8,8a,8b,8c-decahydro-3,5a-dimethyl-,(1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-;Spiro[2H-cyclopenta[7,8]naphth[1,2-b]oxirene-2,2'(5'H)-furan]-5,5'(3H)-dione,6-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]oct-3-yl]ethyl]-1a,3',4',5a,6,7,8,8a,8b,8c-decahydr;(+)-Petuniolide D;19-Nor-1,2-secoergost-9(11)-en-2-oicacid, 6,7-epoxy-5-hydroxy-12-oxo-22,24,25-[propylidynetris(oxy)]-, g-lactone, [5a,6a,7a,10b,22R(S)]-;Petuniolide D;Spiro[2H-cyclopenta[7,8]naphth[1,2-b]oxirene-2,2'(5'H)-furan]-5,5'(2H)-dione,6-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]oct-3-yl]ethyl]-1a,3',4',5a,6,7,8,8a,8b,8c-decahydro-3,5a-dimethyl-,(1aS,2R,3S,5aR,6R,8aS,8bS,8cS)- (9CI);J924.200G;CID 132472925;Spiro[2H-cyclopenta[7,8]naphth[1,2-b]oxirene-2,2'(5'H)-furan]-5,5'(3H)-dione, 6-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]oct-3-yl]ethyl]-1a,3',4',5a,6,7,8,8a,8b,8c-decahydro-3,5a-dimethyl-, (1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-;

标识符

InChIKey:
JMPQRNYOYDSUAB-IMOJEFJDSA-N
Inchi:
1S/C30H42O7/c1-8-30-34-20(14-27(6,37-30)26(4,5)36-30)15(2)18-9-10-19-23-17(13-21(31)28(18,19)7)16(3)29(25-24(23)33-25)12-11-22(32)35-29/h13,15-16,18-20,23-25H,8-12,14H2,1-7H3/t15-,16+,18+,19-,20+,23+,24-,25-,27-,28+,29+,30-/m0/s1
SMILES:
O1[C@@H]2[C@@]3(CCC(=O)O3)[C@H](C)C3=CC([C@]4(C)[C@@H]([C@H](C)[C@H]5C[C@@]6(C)C(C)(C)O[C@@](CC)(O6)O5)CC[C@H]4[C@@H]3[C@H]12)=O

螺[2H-环戊烷[7,8]萘[1,2-b]肟-2,2'(5'H)-呋喃]-5,5'(3H)-二酮,6-[(1S)-1-[(1S,3R,5R)-1-乙基-5,6,6-三甲基-2,7,8-三氧杂双环[3.2.1]辛-3-基]乙基]-1a,3',4',5a,6,7,8,8a,8b,8c-十氢-3,5a-二甲基-(1aS,2R,3S,5aR,6R,8aS,8bS,8cS)-(128255-53-8)物化性质

实验特性

  • 沸点 : 627.7±55.0 °C(Predicted)
  • 密度 : 1.25±0.1 g/cm3(Predicted)

计算特性

  • 氢键供体数量 : 0
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 3
  • 重原子数量 : 37
  • 复杂度 : 1100
  • 拓扑分子极性表面积 : 83.6