Hardwickiic acid
기본 정보
- CAS
1782-65-6- 표준 SMILES
C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@]1(C)CCc1ccoc1- InChIKey
HHWOKJDCJVESIF-JRJVTICQSA-N- 분자식
- C20H28O3
- 평균 분자량
- 316.4 g/mol
- 단동위원소 질량
- 316.20384475
개요
hardwickiic acid has been reported in Aster altaicus, Microglossa pyrifolia, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Hardwickiic acid
- IUPAC
- (4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
- 영어명
- (4aR)-5β-[2-(3-Furyl)ethyl]-3,4,4aβ,5,6,7,8,8a-octahydro-5,6α,8aα-trimethyl-1-naphthalenecarboxylic acid
- 분자식
- C20H28O3
- 분자량
- 316.44
이름 및 동의어
Hardwickiic acid1782-65-6RefChem:10863655-(2-(furan-3-yl)ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid(4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid1-Naphthalenecarboxylic acid, 5-(2-(3-furanyl)ethyl)-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aR-(4aalpha,5alpha,6beta,8abeta))-(4AR,5R,6R,8aR)-5-(2-(furan-3-yl)ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid(4aR,5R,6R,8aR)-5-[2-(Furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acidCID 6451316SCHEMBL14965653DTXSID90939052AKOS032948588
이름 더 보기
(-)-Hardwickiic acid(4aR)-5β-[2-(3-Furyl)ethyl]-3,4,4aβ,5,6,7,8,8a-octahydro-5,6α,8aα-trimethyl-1-naphthalenecarboxylic acid(4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylicaci
(4aR)-5beta-[2-(3-Furyl)ethyl]-3,4,4abeta,5,6,7,8,8a-octahydro-5,6alpha,8aalpha-trimethyl-1-naphthalenecarboxylic5-[2-(Furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
데이터베이스 식별자
- CAS
1782-65-6- PubChem CID
- 6451316
- DTXSID
DTXSID90939052
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 50.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 497
물리화학적 성질
- 녹는점
- 106 · 106-107 °C
- 끓는 점
- 427.234 · 427.234±18.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.068 · 1.068±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 4.856 · 4.856±0.70(predicted)
- 색상
- White to off-white
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