dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate

C21H20N2O9 — CID 11351263

IUPACdimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O9/c1-12-7-9-13(10-8-12)18-17(23(28)29)16(14-5-4-6-15(11-14)22(26)27)21(32-18,19(24)30-2)20(25)31-3/h4-11,16-18H,1-3H3/t16-,17-,18-/m1/s1
InChIKeyWSBOKCFFLLQFEY-KZNAEPCWSA-N
MW444.40 g/mol
LogP2.49
Rot. Bonds6

About dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate

dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate (PubChem CID 11351263) has the molecular formula C21H20N2O9 and a molecular weight of 444.40 g/mol. Its IUPAC name is dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate
PubChem CID11351263
Molecular FormulaC21H20N2O9
Molecular Weight444.40 g/mol
Exact Mass444.12
IUPAC Namedimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O9/c1-12-7-9-13(10-8-12)18-17(23(28)29)16(14-5-4-6-15(11-14)22(26)27)21(32-18,19(24)30-2)20(25)31-3/h4-11,16-18H,1-3H3/t16-,17-,18-/m1/s1
InChIKeyWSBOKCFFLLQFEY-KZNAEPCWSA-N
XLogP2.49
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate
CID 135002106
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
tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate
CID 10690312
Diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate
CID 56927360
dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-phenyloxolane-2,2-dicarboxylate
CID 101340788
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)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate (CID 11351263) is dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate?
The InChIKey is WSBOKCFFLLQFEY-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H20N2O9/c1-12-7-9-13(10-8-12)18-17(23(28)29)16(14-5-4-6-15(11-14)22(26)27)21(32-18,19(24)30-2)20(25)31-3/h4-11,16-18H,1-3H3/t16-,17-,18-/m1/s1.
What are the key properties of dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate?
dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate has a molecular weight of 444.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate is sourced from PubChem (CID 11351263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).