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

C22H23NO8 — CID 11189583

IUPACdimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-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(OC)cc1
InChIInChI=1S/C22H23NO8/c1-13-5-7-15(8-6-13)19-18(23(26)27)17(14-9-11-16(28-2)12-10-14)22(31-19,20(24)29-3)21(25)30-4/h5-12,17-19H,1-4H3/t17-,18-,19-/m1/s1
InChIKeyHIPCPLUKIFEWJI-GUDVDZBRSA-N
MW429.43 g/mol
LogP2.59
Rot. Bonds6

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

dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate (PubChem CID 11189583) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
PubChem CID11189583
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Namedimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-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(OC)cc1
InChIInChI=1S/C22H23NO8/c1-13-5-7-15(8-6-13)19-18(23(26)27)17(14-9-11-16(28-2)12-10-14)22(31-19,20(24)29-3)21(25)30-4/h5-12,17-19H,1-4H3/t17-,18-,19-/m1/s1
InChIKeyHIPCPLUKIFEWJI-GUDVDZBRSA-N
XLogP2.59
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl (2R)-2-[(1S)-2-nitro-1-phenylpropyl]-3-oxo-1-benzofuran-2-carboxylate
CID 138965536
methyl (2S,3S,4S,5S)-3-(2-methoxyphenyl)-4-nitro-2-phenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate
CID 168340799
[(1R,2S)-1-(4-methoxyphenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061735
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 12987461
diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
CID 53495733
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340791
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
Dimethyl 3-(4-methoxyphenyl)-4-nitrosooxolane-2,4-dicarboxylate
CID 16638014
diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
CID 53495732
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
(4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one
CID 102201131

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate (CID 11189583) is dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-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(OC)cc1.
What is the InChIKey of dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The InChIKey is HIPCPLUKIFEWJI-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H23NO8/c1-13-5-7-15(8-6-13)19-18(23(26)27)17(14-9-11-16(28-2)12-10-14)22(31-19,20(24)29-3)21(25)30-4/h5-12,17-19H,1-4H3/t17-,18-,19-/m1/s1.
What are the key properties of dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate has a molecular weight of 429.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate is sourced from PubChem (CID 11189583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).