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MPC

Summary
Name:(1S)-MENTHYL HEXYL PHOSPHONATE GROUP
Formula:C16 H33 O3 P
Formal charge:0
Formula weight:304.405 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl hydrogen (S)-hexylphosphonate
OpenEye OEToolkits1.5.0hexyl-[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-phosphinic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(OC1CC(CCC1C(C)C)C)(O)CCCCCC
SMILES_CANONICALCACTVS3.341CCCCCC[P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
SMILESCACTVS3.341CCCCCC[P](O)(=O)O[CH]1C[CH](C)CC[CH]1C(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
SMILESOpenEye OEToolkits1.5.0CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C
InChIInChI1.03InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1
InChIKeyInChI1.03WAVIZOVSJOXCKT-XHSDSOJGSA-N

218853

PDB entries from 2024-04-24

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