Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(3R,4R,4aS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one
Villenatriolone · (3R)-3,4,4a,5,6,7,8,8aβ-Octahydro-3α-hydroxy-8α-hydroxymethyl-4α-[(E)-5-hydroxy-3-methyl-3-pentenyl]-3,4aα,8-trimethylnaphthalen-2(1H)-one · 2(1H)-Naphthalenone, octahydro-3-hydroxy-8-(hydroxymethyl)-4-(5-hydroxy-3-methyl-3-pentenyl)-3,4a,8-trimethyl-, [3R-[3α,4α(E),4aα,8α,8aβ]]- (9CI)
![(3R,4R,4aS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one 분자 구조식](/img/chemical/178782886.png)
식별자 및 물리적 특성
| CAS No. | 66471-76-9 |
|---|---|
| 분자식 | C20H34O4 |
| 평균 분자량 | 338.5 g/mol |
| SMILES | C/C(=C\CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@@H]2CC(=O)[C@]1(C)O |
| InChIKey | WZVREYXKNGNMNA-YDQQKVATSA-N |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 77.8 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 24 |
| 형식 전하 | 0 |
| 복잡도 | 514 |
| 끓는 점 | 486.087±25.00 °C(Press: 760.00 Torr)(predicted) |
| 밀도 | 1.069±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa(산도 계수) | 13.038±0.70(predicted) |