130395-54-9 (辛辣内酯 A,Pungiolide A)

CAS号:
130395-54-9
中文名称:
辛辣内酯 A
英文名称:
Pungiolide A
分子式:
C30H36O7
分子量:
508.6g/mol

辛辣内酯 A(130395-54-9)名称与标识符

名称

中文别名:
辛辣内酯 A;
英文别名:
Spiro[2H-cyclohepta[b]furan-3(3aH),6'(2'H)-furo[2',3':5,6]cyclohepta[1,2-b]pyran]-2,2'-dione,7'-acetyl-3',3'a,4,4',4'a,7,8,8a,8'a,9',10',10'a-dodecahydro-8'a-hydroxy-7,9'-dimethyl-3'-methylene-6-[(1E)-3-oxo-1-butenyl]-,(3R,3aR,3'aR,4'aR,7R,8aS,8'aR,9'S,10'aR)- (9CI);Spiro[2H-cyclohepta[b]furan-3(3aH),6'(2'H)-furo[2',3':5,6]cyclohepta[1,2-b]pyran]-2,2'-dione,7'-acetyl-3',3'a,4,4',4'a,7,8,8a;Spiro[2H-cyclohepta[b]furan-3(3aH),6'(2'H)-furo[2',3':5,6]cyclohepta[1,2-b]pyran]-2,2'-dione,7'-acetyl-3',3'a,4,4',4'a,7,8,8a,8'a,9',10',10'a-dodecahydro-8'a-hydroxy-7,9'-dimethyl-3'-methylene-6-[(1E);Pungiolide A;Spiro[2H-cyclohepta[b]furan-3(3aH),6'(2'H)-furo[2',3':5,6]cyclohepta[1,2-b]pyran]-2,2'-dione,7'-acetyl-3',3'a,4,4',4'a,7,8,8a,8'a,9',10',10'a-dodecahydro-8'a-hydroxy-7,9'-dimethyl-3'-methylene-6-(3-oxo-1-butenyl)-,[3'aR-[3'aa,4'aa,6'b[3aR*,6(E),7R*,8aS*],8'ab,9'b,10'aa]]-;CID 134714963;Spiro[2H-cyclohepta[b]furan-3(3aH),6'(2'H)-furo[2',3':5,6]cyclohepta[1,2-b]pyran]-2,2'-dione, 7'-acetyl-3',3'a,4,4',4'a,7,8,8a,8'a,9',10',10'a-dodecahydro-8'a-hydroxy-7,9'-dimethyl-3'-methylene-6-[(1E)-3-oxo-1-butenyl]-, (3R,3aR,3'aR,4'aR,7R,8aS,8'aR,9'S,10'aR)- (9CI);DA-57234;130395-54-9;(1'S,3S,3'R,7R,7'R,9'S,10'S)-12'-Acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(E)-3-oxobut-1-enyl]spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione;

标识符

InChIKey:
TYQLALYCGAKSBE-QACYSONXSA-N
Inchi:
1S/C30H36O7/c1-15-10-26-23(9-8-20(15)7-6-17(3)31)29(28(34)37-26)13-21-12-22-18(4)27(33)36-25(22)11-16(2)30(21,35)14-24(29)19(5)32/h6-8,14-16,21-23,25-26,35H,4,9-13H2,1-3,5H3/b7-6+/t15-,16+,21+,22-,23?,25-,26?,29+,30+/m1/s1
SMILES:
O1C([C@]2(C(C(C)=O)=C[C@@]3([C@@H](C)C[C@@H]4[C@@H](C(=C)C(=O)O4)C[C@H]3C2)O)C2CC=C(/C=C/C(C)=O)[C@H](C)CC12)=O

辛辣内酯 A(130395-54-9)物化性质

实验特性

  • 沸点 : 788.3±60.0 °C at 760 mmHg
  • 蒸气压 : 0.0±6.2 mmHg at 25°C
  • 闪点 : 251.5±26.4 °C
  • 溶解度 : Very 微溶 (0.38 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.30±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 508.24610348g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 3
  • 同位素质量 : 508.24610348g/mol
  • 重原子数量 : 37
  • 复杂度 : 1170
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 2
  • 确定化学键立构中心数量 : 1
  • 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) : 1.704
  • 拓扑分子极性表面积 : 107

辛辣内酯 A(130395-54-9)参考资料

Reaxys RN:
PubChem CID: