dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate

C23H22N2O7 — CID 154713553

IUPACdimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](O)C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H22N2O7/c1-31-21(27)23(22(28)32-2)18(26)12-17(15-6-4-3-5-7-15)20(25(29)30)19(23)16-10-8-14(13-24)9-11-16/h3-11,17-20,26H,12H2,1-2H3/t17-,18-,19+,20-/m1/s1
InChIKeyWFCTVYUKIVEXOW-YSTOQKLRSA-N
MW438.44 g/mol
LogP2.17
Rot. Bonds5

About dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate

dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate (PubChem CID 154713553) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate
PubChem CID154713553
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Namedimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](O)C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H22N2O7/c1-31-21(27)23(22(28)32-2)18(26)12-17(15-6-4-3-5-7-15)20(25(29)30)19(23)16-10-8-14(13-24)9-11-16/h3-11,17-20,26H,12H2,1-2H3/t17-,18-,19+,20-/m1/s1
InChIKeyWFCTVYUKIVEXOW-YSTOQKLRSA-N
XLogP2.17
TPSA139.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
CID 154713554
tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659677
(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one
CID 71657988
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate
CID 135055979
methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate
CID 25155766
methyl (2S,3S,4S,5S)-3-(4-ethoxyphenyl)-2-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096890
cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 101418216
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate (CID 154713553) is dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@H](O)C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate?
The InChIKey is WFCTVYUKIVEXOW-YSTOQKLRSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-31-21(27)23(22(28)32-2)18(26)12-17(15-6-4-3-5-7-15)20(25(29)30)19(23)16-10-8-14(13-24)9-11-16/h3-11,17-20,26H,12H2,1-2H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate?
dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate has a molecular weight of 438.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 154713553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).