methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate

C22H22ClNO6 — CID 102486979

IUPACmethyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@@H](C=O)[C@@]1(C)O
InChIInChI=1S/C22H22ClNO6/c1-22(27)16(12-25)17(13-7-4-3-5-8-13)20(24(28)29)18(19(22)21(26)30-2)14-9-6-10-15(23)11-14/h3-12,16-20,27H,1-2H3/t16-,17-,18+,19-,20-,22-/m1/s1
InChIKeyFFWNFUKEUVTDPY-WWFOSYLESA-N
MW431.87 g/mol
LogP3.22
Rot. Bonds5

About methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate

methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate (PubChem CID 102486979) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate
PubChem CID102486979
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Namemethyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@@H](C=O)[C@@]1(C)O
InChIInChI=1S/C22H22ClNO6/c1-22(27)16(12-25)17(13-7-4-3-5-8-13)20(24(28)29)18(19(22)21(26)30-2)14-9-6-10-15(23)11-14/h3-12,16-20,27H,1-2H3/t16-,17-,18+,19-,20-,22-/m1/s1
InChIKeyFFWNFUKEUVTDPY-WWFOSYLESA-N
XLogP3.22
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate
CID 59052775
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 11481517
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
CID 102336746
methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate
CID 102173192
[4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate
CID 70448821
methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
CID 167994890
methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
CID 75117974
1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone
CID 102144331
dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774447

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate (CID 102486979) is methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate is COC(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@@H](C=O)[C@@]1(C)O.
What is the InChIKey of methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate?
The InChIKey is FFWNFUKEUVTDPY-WWFOSYLESA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-22(27)16(12-25)17(13-7-4-3-5-8-13)20(24(28)29)18(19(22)21(26)30-2)14-9-6-10-15(23)11-14/h3-12,16-20,27H,1-2H3/t16-,17-,18+,19-,20-,22-/m1/s1.
What are the key properties of methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate?
methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate has a molecular weight of 431.87 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 102486979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).