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W95

Summary
Name:(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
Formula:C15 H24 O4
Formal charge:0
Formula weight:268.349 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
OpenEye OEToolkits2.0.7(1~{S},2~{S})-2-[(1~{R},2~{S},5~{R})-5-methyl-2-propan-2-yl-cyclohexyl]oxycarbonylcyclopropane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC1CC(C)CCC1C(C)C)C1CC1C(=O)O
InChIInChI1.06InChI=1S/C15H24O4/c1-8(2)10-5-4-9(3)6-13(10)19-15(18)12-7-11(12)14(16)17/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,13-/m1/s1
InChIKeyInChI1.06ZJAOAVRRNBJCLX-QNWJLWSRSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]2C[C@@H]2C(O)=O
SMILESCACTVS3.385CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)[CH]2C[CH]2C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C(=O)O)C(C)C
SMILESOpenEye OEToolkits2.0.7CC1CCC(C(C1)OC(=O)C2CC2C(=O)O)C(C)C

222415

數據於2024-07-10公開中

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