Chem
J-GLOBAL ID：201807011806030360   Nikkaji number：J3.721.585F

4,4′-[2,3,6a,6b-Tetrahydro-6aα,6bβ-dimethyl-6,7-dithia-1H-trindene-5,8-diyl]bis(benzoic acid hexadecyl) ester

4,4′-[2,3,6a,6b-テトラヒドロ-6aα,6bβ-ジメチル-6,7-ジチア-1H-トリンデン-5,8-ジイル]ビス(安息香酸ヘキサデシル)
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C61H88O4S2
Molecular formula furigana： C61-H88-O4-S2
Molecular weight： 949.490
InChI： InChI=1S/C61H88O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-64-58(62)50-40-36-48(37-41-50)56-46-54-52-34-33-35-53(52)55-47-57(67-61(55,4)60(54,3)66-56)49-38-42-51(43-39-49)59(63)65-45-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-43,46-47H,5-35,44-45H2,1-4H3/t60-,61-/m1/s1
InChI key： SNRWFCDEJVPUNG-GTOSQJSUSA-N
SMILES： CCCCCCCCCCCCCCCCOC(=O)c1ccc(cc1)C1=CC2=C3CCCC3=C3C=C(S[C@@]3(C)[C@]2(C)S1)c1ccc(cc1)C(=O)OCCCCCCCCCCCCCCCC
Systematic name  (3)：
  • 4,4′-[2,3,6a,6b-テトラヒドロ-6aα,6bβ-ジメチル-6,7-ジチア-1H-トリンデン-5,8-ジイル]ビス(安息香酸ヘキサデシル)
  • ヘキサデシル 4-[(1R,2R)-14-{4-[(ヘキサデシルオキシ)カルボニル]フェニル}-1,2-ジメチル-3,15-ジチアテトラシクロ[10.3.0.02,6.07,11]ペンタデカ-4,6,11,13-テトラエン-4-イル]ベンゾアート
  • hexadecyl 4-[(1R,2R)-14-{4-[(hexadecyloxy)carbonyl]phenyl}-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]benzoate
Other name (1)：
  • 4,4′-[2,3,6a,6b-Tetrahydro-6aα,6bβ-dimethyl-6,7-dithia-1H-trindene-5,8-diyl]bis(benzoic acid hexadecyl) ester
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