2H-环戊烷[ij][2]苯并吡喃-2-酮,7-[(1R)-1,5-二甲基己基]十氢-4-羟基-6a-甲基-(3aR,4S,6aR,7R,8aS,8bR)- | 101691-10-5
2H-环戊烷[ij][2]苯并吡喃-2-酮,7-[(1R)-1,5-二甲基己基]十氢-4-羟基-6a-甲基-(3aR,4S,6aR,7R,8aS,8bR)-
2H-Cyclopenta[ij][2]benzopyran-2-one,7-[(1R)-1,5-dimethylhexyl]decahydro-4-hydroxy-6a-methyl-,(3aR,4S,6aR,7R,8aS,8bR)-
101691-10-5
C20H34O3
322.48216
名称和标识符
InChIKey |
ZMZGVKFGMPZNMA-VZNPGGIZSA-N |
Inchi |
InChI=1S/C20H34O3/c1-12(2)6-5-7-13(3)15-11-17-19-14(10-18(22)23-17)16(21)8-9-20(15,19)4/h12-17,19,21H,5-11H2,1-4H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1 |
SMILES |
C[C@@H]([C@@H]1[C@@]2(C)CC[C@H](O)[C@H]3[C@H]2[C@@H](OC(=O)C3)C1)CCCC(C)C |
别名信息
- 英文别名 -
- 2H-Cyclopenta[ij][2]benzopyran-2-one,7-[(1R)-1,5-dimethylhexyl]decahydro-4-hydroxy-6a-methyl-,(3aR,4S,6aR,7R,8aS,8bR)-
- (3aR,8aβ,8bβ)-7β-[(R)-1,5-Dimethylhexyl]decahydro-4β-hydroxy-6aβ-methyl-2H-cyclopenta[ij][2]benzopyran-2-one
- (-)-Aplykurodin A
- 2H-Cyclopenta[ij][2]benzopyran-2-one,7-(1,5-dimethylhexyl)decahydro-4-hydroxy-6a-methyl-, [3aR-[3aa,4b,6ab,7b(R*),8ab,8bb]]-
- Aplykurodin A
- (3aR,8abeta,8bbeta)-7beta-[(R)-1,5-Dimethylhexyl]decahydro-4beta-hydroxy-6abeta-methyl-2H-cyclopenta[ij][2]benzopyr
- 101691-10-5
- (1R,2R,4S,8R,9S,12R)-9-hydroxy-1-methyl-2-[(2R)-6-methylheptan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one
物化性质
实验特性
计算特性
精确分子量 |
322.25092 |
氢键供体数量 |
1 |
氢键受体数量 |
3 |
可旋转化学键数量 |
5 |
同位素质量 |
322.251 |
重原子数量 |
23 |
复杂度 |
446 |
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) |
5.1 |
拓扑分子极性表面积 |
46.5A^2 |