ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate

C22H21NO4 — CID 11451340

IUPACethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CC(=O)[C@H](O)[C@H]1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-2-27-21(26)22(14-23)17(15-9-5-3-6-10-15)13-18(24)20(25)19(22)16-11-7-4-8-12-16/h3-12,17,19-20,25H,2,13H2,1H3/t17-,19-,20+,22-/m1/s1
InChIKeyDFOLSGPTAXQTDF-RPUPUWCGSA-N
MW363.41 g/mol
LogP2.96
Rot. Bonds4

About ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate

ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate (PubChem CID 11451340) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
PubChem CID11451340
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nameethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CC(=O)[C@H](O)[C@H]1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-2-27-21(26)22(14-23)17(15-9-5-3-6-10-15)13-18(24)20(25)19(22)16-11-7-4-8-12-16/h3-12,17,19-20,25H,2,13H2,1H3/t17-,19-,20+,22-/m1/s1
InChIKeyDFOLSGPTAXQTDF-RPUPUWCGSA-N
XLogP2.96
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
CID 21142478
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
CID 24894966
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate (CID 11451340) is ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CC(=O)[C@H](O)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The InChIKey is DFOLSGPTAXQTDF-RPUPUWCGSA-N. The full InChI is InChI=1S/C22H21NO4/c1-2-27-21(26)22(14-23)17(15-9-5-3-6-10-15)13-18(24)20(25)19(22)16-11-7-4-8-12-16/h3-12,17,19-20,25H,2,13H2,1H3/t17-,19-,20+,22-/m1/s1.
What are the key properties of ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate is sourced from PubChem (CID 11451340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).