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

C22H23NO6 — CID 59052775

IUPACmethyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@@H](C=O)[C@@]1(C)O
InChIInChI=1S/C22H23NO6/c1-22(26)16(13-24)17(14-9-5-3-6-10-14)20(23(27)28)18(19(22)21(25)29-2)15-11-7-4-8-12-15/h3-13,16-20,26H,1-2H3/t16-,17-,18+,19-,20-,22-/m1/s1
InChIKeyQAHDBBGRPARLEW-WWFOSYLESA-N
MW397.43 g/mol
LogP2.57
Rot. Bonds5

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

methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate (PubChem CID 59052775) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate
PubChem CID59052775
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@@H](C=O)[C@@]1(C)O
InChIInChI=1S/C22H23NO6/c1-22(26)16(13-24)17(14-9-5-3-6-10-14)20(23(27)28)18(19(22)21(25)29-2)15-11-7-4-8-12-15/h3-13,16-20,26H,1-2H3/t16-,17-,18+,19-,20-,22-/m1/s1
InChIKeyQAHDBBGRPARLEW-WWFOSYLESA-N
XLogP2.57
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.57
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'}

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Related Compounds

methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate
CID 102486979
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
CID 102336746
1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone
CID 102144331
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
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
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
(1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde
CID 166440382

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate (CID 59052775) is methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)[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)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate?
The InChIKey is QAHDBBGRPARLEW-WWFOSYLESA-N. The full InChI is InChI=1S/C22H23NO6/c1-22(26)16(13-24)17(14-9-5-3-6-10-14)20(23(27)28)18(19(22)21(25)29-2)15-11-7-4-8-12-15/h3-13,16-20,26H,1-2H3/t16-,17-,18+,19-,20-,22-/m1/s1.
What are the key properties of methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate?
methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.57, 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)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate is sourced from PubChem (CID 59052775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).