天青[6,5-b]呋喃-2,5-二酮,3,3a,4,4a,7a,8,9,9a-八氢-4-羟基-3,4a,8-三甲基-(3S,3aS,4S,4aR,7aR,8R,9aR)- | 34257-95-9
中文名称:
天青[6,5-b]呋喃-2,5-二酮,3,3a,4,4a,7a,8,9,9a-八氢-4-羟基-3,4a,8-三甲基-(3S,3aS,4S,4aR,7aR,8R,9aR)-
英文名称:
Azuleno[6,5-b]furan-2,5-dione,3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-3,4a,8-trimethyl-,(3S,3aS,4S,4aR,7aR,8R,9aR)-
CAS No.:
34257-95-9
分子式:
C1 5 H2 0 O4
分子量:
264.3169
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:天青[6,5-b]呋喃-2,5-二酮,3,3a,4,4a,7a,8,9,9a-八氢-4-羟基-3,4a,8-三甲基-(3S,3aS,4S,4aR,7aR,8R,9aR)-结构式
名称和标识符
InChIKey
ICKWITMQEROMDG-PJDWZRIVSA-N
Inchi
InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8-,9-,10+,12?,13-,15-/m0/s1
SMILES
O=C1O[C@H]2C([C@@H]([C@@]3(C(=O)C=C[C@H]3[C@H](C2)C)C)O)[C@@H]1C
别名信息
- 英文别名 -
Azuleno[6,5-b]furan-2,5-dione,3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-3,4a,8-trimethyl-,(3S,3aS,4S,4aR,7aR,8R,9aR)-
Dihydrohelenalin (Plenolin)
AZULENO(6,5-B)FURAN-2,5-DIONE, 3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYL-, (3S,3AS,4S,4AR,7AR,8R,9AR)-
11alpha,13-dihydrohelenalin
(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
C09531
(3S,3AS,4S,4AR,7AR,8R,9AR)-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYLAZULENO(6,5-B)FURAN-2,5-DIONE
CHEMBL188283
DTXCID201012824
DTXSID70874699
11,13-Dihyrdrohelenalin
AMBROS-2-EN-12-OIC ACID, 6alpha,8beta-DIHYDROXY-4-OXO-, 12,8-LACTONE, (11S)-
34257-95-9
AMBROS-2-EN-12-OIC ACID, 6.ALPHA.,8.BETA.-DIHYDROXY-4-OXO-, 12,8-LACTONE, (11S)-
Dihydrohelenalin
11,13-Dihydrohelenalin
T7Z3NV8U7T
AMBROS-2-EN-12-OIC ACID, 6-alpha,8-beta-DIHYDROXY-4-OXO-, 12,8-LACTONE, (11S)-
4-Hydroxy-3,4a,8-trimethyl-3,3a,4,4a,7a,8,9,9a- octahydroazuleno[6,5-b]furan-2,5-dione
CHEBI:8268
AC1L9CK5
Q27108022
Plenolin
(1S,3aR,5S,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
UNII-T7Z3NV8U7T
SCHEMBL6423690
NS00094790
9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
Deacetylisotenulin
物化性质
实验特性
PSA
63.6
折射率
1.4300 (estimate)
沸点
327.55°C (rough estimate)
熔点
224.5°C
闪点
169.5°C
密度
1.0583 (rough estimate)
计算特性
精确分子量
264.1362
氢键供体数量
1
氢键受体数量
4
可旋转化学键数量
0
同位素质量
264.136
重原子数量
19
复杂度
469
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
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
63.6Ų