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TQO

概要
表記:[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
組成式:C20 H28 O4
電荷:0
化学式量:332.434 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
OpenEye OEToolkits2.0.72-[(9~{S},10~{R})-3,3-dimethyl-10-(phenylmethyl)-1,5-dioxaspiro[5.5]undecan-9-yl]ethanoic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(O)CC1CCC2(CC1Cc1ccccc1)OCC(C)(C)CO2
InChIInChI1.06InChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyInChI1.06ZWXRAJFDAGPZAI-DLBZAZTESA-N
SMILES_CANONICALCACTVS3.385CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccccc3)C2)OC1
SMILESCACTVS3.385CC1(C)COC2(CC[CH](CC(O)=O)[CH](Cc3ccccc3)C2)OC1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(COC2(CC[C@H]([C@@H](C2)Cc3ccccc3)CC(=O)O)OC1)C
SMILESOpenEye OEToolkits2.0.7CC1(COC2(CCC(C(C2)Cc3ccccc3)CC(=O)O)OC1)C

222415

件を2024-07-10に公開中

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