丁酸,2-甲基-,(1S)-2-[(1R,4aR,5S,6R,8S,8aR)-8-(乙酰氧基)八氢-8a-(羟甲基)-5,6-二甲基螺[萘-1(2H),2'-氧代烷]-5-基]-1-(2,5-二氢-5-氧代-3-呋喃酰基)乙酯,(2S)- | 123297-97-2
丁酸,2-甲基-,(1S)-2-[(1R,4aR,5S,6R,8S,8aR)-8-(乙酰氧基)八氢-8a-(羟甲基)-5,6-二甲基螺[萘-1(2H),2'-氧代烷]-5-基]-1-(2,5-二氢-5-氧代-3-呋喃酰基)乙酯,(2S)-
Butanoic acid,2-methyl-,(1S)-2-[(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)octahydro-8a-(hydroxymethyl)-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl]-1-(2,5-dihydro-5-oxo-3-furanyl)ethylester, (2S)-
123297-97-2
C27H40O8
492.6017
名称和标识符
InChIKey |
QHHXLQKFECWSRR-XGYWGJSESA-N |
Inchi |
InChI=1S/C27H40O8/c1-6-16(2)24(31)35-20(19-11-23(30)32-13-19)12-25(5)17(3)10-22(34-18(4)29)27(14-28)21(25)8-7-9-26(27)15-33-26/h11,16-17,20-22,28H,6-10,12-15H2,1-5H3/t16-,17+,20-,21+,22-,25-,26?,27-/m0/s1 |
SMILES |
CC[C@@H](C(O[C@@H](C[C@]1([C@H](C)C[C@H](OC(=O)C)[C@]2(C3(CO3)CCC[C@H]12)CO)C)C1COC(=O)C=1)=O)C |
别名信息
- 英文别名 -
- Butanoic acid,2-methyl-,(1S)-2-[(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)octahydro-8a-(hydroxymethyl)-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl]-1-(2,5-dihydro-5-oxo-3-furanyl)ethylester, (2S)-
- [(1S)-2-[(1S,2R,4S,4aR,8aR)-4-acetyloxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
- 2-[8-(Acetyloxy)-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbutanoate
- DTXSID30924442
- Butanoic acid, 2-methyl-, (1S)-2-((1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)octahydro-8a-(hydroxymethyl)-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (2S)-
- Ajugamarin F 2
- 123297-97-2
- Butanoic acid, 2-methyl-, 2-(8-(acetyloxy)octahydro-8a-(hydroxymethyl)-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (1R-(1alpha,4abeta,5beta(S*(S*)),6alpha,8alpha,8aalpha))-
物化性质
实验特性
折射率 |
1.541 |
沸点 |
616.9°C at 760 mmHg |
闪点 |
198.6°C |
密度 |
1.21 |
计算特性
精确分子量 |
492.272 |
氢键供体数量 |
1 |
氢键受体数量 |
8 |
可旋转化学键数量 |
10 |
同位素质量 |
492.272 |
重原子数量 |
35 |
复杂度 |
898 |
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 |
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) |
3 |
拓扑分子极性表面积 |
112Ų |
丁酸,2-甲基-,(1S)-2-[(1R,4aR,5S,6R,8S,8aR)-8-(乙酰氧基)八氢-8a-(羟甲基)-5,6-二甲基螺[萘-1(2H),2'-氧代烷]-5-基]-1-(2,5-二氢-5-氧代-3-呋喃酰基)乙酯,(2S)-推荐生产厂家