dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate

C21H19Cl2NO7 — CID 12987462

IUPACdimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO7/c1-11-4-6-12(7-5-11)18-17(24(27)28)16(13-8-9-14(22)15(23)10-13)21(31-18,19(25)29-2)20(26)30-3/h4-10,16-18H,1-3H3/t16-,17-,18-/m1/s1
InChIKeyUMNADHYIPODPNG-KZNAEPCWSA-N
MW468.29 g/mol
LogP3.89
Rot. Bonds5

About dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate

dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate (PubChem CID 12987462) has the molecular formula C21H19Cl2NO7 and a molecular weight of 468.29 g/mol. Its IUPAC name is dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
PubChem CID12987462
Molecular FormulaC21H19Cl2NO7
Molecular Weight468.29 g/mol
Exact Mass467.05
IUPAC Namedimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO7/c1-11-4-6-12(7-5-11)18-17(24(27)28)16(13-8-9-14(22)15(23)10-13)21(31-18,19(25)29-2)20(26)30-3/h4-10,16-18H,1-3H3/t16-,17-,18-/m1/s1
InChIKeyUMNADHYIPODPNG-KZNAEPCWSA-N
XLogP3.89
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
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 (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 12987461
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340791
dimethyl (3R,4R,5R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 11384976
dimethyl (3R,4R,5R)-3-(4-chlorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340787
dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-phenyloxolane-2,2-dicarboxylate
CID 101340788
dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340789
dimethyl (3R,4R,5R)-4-nitro-3,5-diphenyloxolane-2,2-dicarboxylate
CID 101340790

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate (CID 12987462) is dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The InChIKey is UMNADHYIPODPNG-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H19Cl2NO7/c1-11-4-6-12(7-5-11)18-17(24(27)28)16(13-8-9-14(22)15(23)10-13)21(31-18,19(25)29-2)20(26)30-3/h4-10,16-18H,1-3H3/t16-,17-,18-/m1/s1.
What are the key properties of dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate has a molecular weight of 468.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate is sourced from PubChem (CID 12987462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).