71629-00-0 (Isocomene,Isocomene)

快速询单

结构式：

IsocomeneMOL文件

CAS号：

71629-00-0

中文名称：

Isocomene

英文名称：

Isocomene

分子式：

C₁₅H₂₄

分子量：

204.351064682007

植物源：

凹托菊蟹甲菊凹托菊

Isocomene(71629-00-0)名称与标识符

名称

英文别名：

(1R,3aS,5aS)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene;(3aS,5aS,8R)-3a,5,5a,8-tetramethyl-1,2,3,6,7,8-hexahydrocyclopenta[h]pentalene;CHEBI:68666;65372-78-3;CYCLOPENTA(C)PENTALENE, 1,2,3,3A,5A,6,7,8-OCTAHYDRO-1,3A,4,5A-TETRAMETHYL-, (1.ALPHA.,3A.ALPHA.,5A.BETA.,8AR*)-(+/-)-;Isocomene;CYCLOPENTA(C)PENTALENE, 1,2,3,3A,5A,6,7,8-OCTAHYDRO-1,3A,4,5A-TETRAMETHYL-, (1.ALPHA.,3A.ALPHA.,5A.BETA.,8AR*)-;C20477;(-)-Isocomene;REL-(1R,3AS,5AS,8AR)-1,2,3,3A,5A,6,7,8-OCTAHYDRO-1,3A,4,5A-TETRAMETHYLCYCLOPENTA(C)PENTALENE;(-)-alpha-isocomene;Cyclopenta(a)pentalene, 1,2,3,3a,5a,6,7,8-octahydro-1,3a,4,5a-tetramethyl-, (S-(1alpha,3aalpha,5abeta,8aR*))-;Berkheyaradulene;(1R,3aS,5aS,8aR)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene;UF2Y987D5F;Q27137092;(+/-)-Isocomene;Isocomene, (+/-)-;Q6085540;AKOS024321994;71629-00-0;UNII-UF2Y987D5F;DTXSID50992204;(2R,5S,8S)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-ene;(2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene;

标识符

InChIKey：

SAOJPWFHRMUCFN-LKWLHFCZSA-N

Inchi：

1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1

SMILES：

C123CCC[C@@]1(C)C=C(C)[C@]2(C)CC[C@H]3C

Isocomene(71629-00-0)物化性质

实验特性

PSA : 0

计算特性

精确分子量 : 204.18792
氢键供体数量 : 0
氢键受体数量 : 0
可旋转化学键数量 : 0
同位素质量 : 204.187800766g/mol
重原子数量 : 15
复杂度 : 340
同位素原子数量 : 0
确定原子立构中心数量 : 3
不确定原子立构中心数量 : 1
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） : 5.1
拓扑分子极性表面积 : 0Å²

Isocomene(71629-00-0)相关文献

1. Organosilicon-mediated total synthesis of the triquinane sesquiterpenes (±)-β-isocomene and (±)-isocomene
Arndt W. Schmidt,Thomas Olpp,Elke Baum,Tina Stiffel,Hans-Joachim Kn?lker Org. Biomol. Chem. 2010 8 4562
2. Stereocontrolled total synthesis of (±)-isocomene and (±)-β-isocomene via ring enlargement
Yoshito Tobe,Toshiro Yamashita,Kiyomi Kakiuchi,Yoshinobu Odaira J. Chem. Soc. Chem. Commun. 1985 898
3. Stereocontrolled synthesis of isocomene by a novel photocycloaddition–fragmentation strategy
Viresh H. Rawal,Claire Dufour,Andrew Eschbach J. Chem. Soc. Chem. Commun. 1994 1797
4. Stereocontrolled synthesis of isocomene by a novel photocycloaddition–fragmentation strategy
Viresh H. Rawal,Claire Dufour,Andrew Eschbach J. Chem. Soc. Chem. Commun. 1994 1797
5. Isocomene: a novel sesquiterpene from Isocoma Wrightii. X-Ray crystal structure of the corresponding diol
L. H. Zalkow,R. N. Harris,D. Van Derveer,J. A. Bertrand J. Chem. Soc. Chem. Commun. 1977 456
6. Transannular cyclization. A simple stereospecific total synthesis of a novel sesquiterpene, isocomene
Samir Chatterjee J. Chem. Soc. Chem. Commun. 1979 620
7. Subject index, 1985
J. Chem. Soc. Chem. Commun. 1985 S1
8. Subject index, 1994
J. Chem. Soc. Chem. Commun. 1994 2809
9. Sesquiterpenoids
J. S. Roberts,I. Bryson Nat. Prod. Rep. 1984 1 105
10. Modhephene: a sesquiterpenoid carbocyclic [3.3.3]propellane. X-Ray crystal structure of the corresponding diol
L. H. Zalkow,R. N. Harris,D. Van Derveer J. Chem. Soc. Chem. Commun. 1978 420