dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate

C22H23NO7 — CID 154713554

IUPACdimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](O)C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO7/c1-29-20(25)22(21(26)30-2)17(24)13-16(14-9-5-3-6-10-14)19(23(27)28)18(22)15-11-7-4-8-12-15/h3-12,16-19,24H,13H2,1-2H3/t16-,17-,18-,19-/m0/s1
InChIKeyLWCXJNOKERYCNK-VJANTYMQSA-N
MW413.43 g/mol
LogP2.30
Rot. Bonds5

About dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate

dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate (PubChem CID 154713554) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
PubChem CID154713554
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namedimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](O)C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO7/c1-29-20(25)22(21(26)30-2)17(24)13-16(14-9-5-3-6-10-14)19(23(27)28)18(22)15-11-7-4-8-12-15/h3-12,16-19,24H,13H2,1-2H3/t16-,17-,18-,19-/m0/s1
InChIKeyLWCXJNOKERYCNK-VJANTYMQSA-N
XLogP2.30
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate
CID 154713553
(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one
CID 71657988
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
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
methyl (2S,3S,4S,5S)-3-(4-ethoxyphenyl)-2-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096890
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 101418216
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
CID 101418219
methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
CID 102515751

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate (CID 154713554) is dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](O)C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate?
The InChIKey is LWCXJNOKERYCNK-VJANTYMQSA-N. The full InChI is InChI=1S/C22H23NO7/c1-29-20(25)22(21(26)30-2)17(24)13-16(14-9-5-3-6-10-14)19(23(27)28)18(22)15-11-7-4-8-12-15/h3-12,16-19,24H,13H2,1-2H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate?
dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 154713554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).