기본 정보
- CAS
62314-70-9- 표준 SMILES
CC1CCC(C(C)C)C(OCC(=O)OC2C=Cc3c(cc4ccc5cccc6ccc3c4c56)C2OC(=O)COC2CC(C)CCC2C(C)C)C1- InChIKey
ZZIKYQVNLSPNCZ-UHFFFAOYSA-N- 분자식
- C44H54O6
- 평균 분자량
- 678.9 g/mol
- 단동위원소 질량
- 678.39203944
이름 및 식별자
- 우선 이름
- trans(+)-7,8-Dihydroxy-7,8-dihydrobenzo(a)pyrene di(-)-methoxyacetate
- IUPAC
- [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8-dihydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
- 현지명
- 아세트산,((5-메틸-2-(1-메틸에틸)사이클로헥실)옥시)-,7,8-디하이드로벤조(a)피렌-7,8-디일에스테르,(1R-(1알파(7S*,8S)*(1R*,2S*,5R*)),2베타,5알파))-
- 영어명
- Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 7,8-dihydro benzo(a)pyrene-7,8-diyl ester, (1R-(1alpha(7S*,8S*(1R*,2S*,5R*)),2beta ,5alpha))-
- 분자식
- C44H54O6
- 분자량
- 678.9
이름 및 동의어
62314-70-9trans(+)-7,8-Dihydroxy-7,8-dihydrobenzo(a)pyrene di(-)-methoxyacetateDTXSID1097787063268-14-47,8-Dihydrobenzo(a)pyrene-7,8-diyl ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)acetate (1R-(1alpha(7S*,8S*(1R*,2S*,5R*)),2beta,5alpha))-97388-52-8Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 7,8-dihydrobenzo(a)pyrene-7,8-diyl ester, (1R-(1alpha(7R*,8R*(1R*,2S*,5R*)),2beta,5alpha))-Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 7,8-dihydrobenzo(a)pyrene-7,8-diyl ester, (1R-(1alpha(7S*,8S*(1R*,2S*,5R*)),2beta,5alpha))-7,8-Dihydrobenzo[pqr]tetraphene-7,8-diyl bis({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetate)아세트산,((5-메틸-2-(1-메틸에틸)사이클로헥실)옥시)-,7,8-디하이드로벤조(a)피렌-7,8-디일에스테르,(1R-(1알파(7S*,8S)*(1R*,2S*,5R*)),2베타,5알파))-Acetic acid, [[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-, 7,8-dihydrobenzo[a]pyrene-7,8-diyl ester, [1R-[1α[7S*,8S*(1R*,2S*,5R*)],2β,5α]]- (9CI)Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 7,8-dihydro benzo(a)pyrene-7,8-diyl ester, (1R-(1alpha(7S*,8S*(1R*,2S*,5R*)),2beta ,5alpha))-
물성
구조 계산 물성
- XLogP
- 11.8
- 극성 표면적
- 71.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 50
- 형식 전하
- 0
- 복잡도
- 1,190
물리화학적 성질
- 끓는 점
- 767.9 · 767.9±60.0 °C(Predicted)
- 밀도
- 1.17 · 1.17±0.1 g/cm3(Predicted)
화학 및 산업
공급사1 곳
HONEST JOY HOLDINGS LIMITED[email protected]
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