Chem
J-GLOBAL ID：200907087026124725   Nikkaji number：J850.956E

(1S,3R,6R,8R)-3-(4-Thiocyanatophenyl)-8-[4-(octyloxy)phenyl]-2,4,7-trioxabicyclo[4.4.0]decane

(1S,3R,6R,8R)-3-(4-チオシアナトフェニル)-8-[4-(オクチルオキシ)フェニル]-2,4,7-トリオキサビシクロ[4.4.0]デカン
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： C28H35NO4S
Molecular formula furigana： C28-H35-N-O4-S
Molecular weight： 481.650
InChI： InChI=1S/C28H35NO4S/c1-2-3-4-5-6-7-18-30-23-12-8-21(9-13-23)25-16-17-26-27(32-25)19-31-28(33-26)22-10-14-24(15-11-22)34-20-29/h8-15,25-28H,2-7,16-19H2,1H3/t25-,26+,27-,28-/m1/s1
InChI key： YCPQUABJCOEKAY-JUDWXZBOSA-N
SMILES： CCCCCCCCOc1ccc(cc1)[C@H]1CC[C@@H]2O[C@@H](OC[C@H]2O1)c1ccc(SC#N)cc1
Systematic name  (3)：
  • (1S,3R,6R,8R)-3-(4-チオシアナトフェニル)-8-[4-(オクチルオキシ)フェニル]-2,4,7-トリオキサビシクロ[4.4.0]デカン
  • ({4-[(2R,4aR,6R,8aS)-6-[4-(オクチルオキシ)フェニル]-ヘキサヒドロ-2H-ピラノ[3,2-d][1,3]ジオキシン-2-イル]フェニル}スルファニル)ホルモニトリル
  • ({4-[(2R,4aR,6R,8aS)-6-[4-(octyloxy)phenyl]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl]phenyl}sulfanyl)formonitrile
Other name (1)：
  • (1S,3R,6R,8R)-3-(4-Thiocyanatophenyl)-8-[4-(octyloxy)phenyl]-2,4,7-trioxabicyclo[4.4.0]decane
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