基本情報
- CAS
62314-70-9- 標準SMILES
CC1CCC(C(C)C)C(OCC(=O)OC2C=Cc3c(cc4ccc5cccc6ccc3c4c56)C2OC(=O)COC2CC(C)CCC2C(C)C)C1- InChIKey
ZZIKYQVNLSPNCZ-UHFFFAOYSA-N- 分子式
- C44H54O6
- 平均分子量
- 678.9 g/mol
- 単同位体質量
- 678.39203944
名称と識別子
- 優先名称
- 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
- 英語名
- 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))-
- 分子式
- C44H54O6
- 分子量
- 678.9
名称と別名
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)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))-
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 11.8
- 極性表面積
- 71.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 12
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 1,190
物理化学的性質
- 沸点
- 767.9 · 767.9±60.0 °C(Predicted)
- 比重(密度)
- 1.17 · 1.17±0.1 g/cm3(Predicted)
化学と産業
サプライヤー1 社
HONEST JOY HOLDINGS LIMITED[email protected]
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