diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate

C17H21NO7 — CID 135002106

IUPACdiethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](C)(C(=O)OCC)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO7/c1-4-23-15(19)13-10-17(3,16(20)24-5-2)25-14(13)11-6-8-12(9-7-11)18(21)22/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14-,17-/m1/s1
InChIKeyYDHWXRRKUBFQGE-CKEIUWERSA-N
MW351.36 g/mol
LogP2.56
Rot. Bonds6

About diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate

diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate (PubChem CID 135002106) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate
PubChem CID135002106
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Namediethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](C)(C(=O)OCC)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO7/c1-4-23-15(19)13-10-17(3,16(20)24-5-2)25-14(13)11-6-8-12(9-7-11)18(21)22/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14-,17-/m1/s1
InChIKeyYDHWXRRKUBFQGE-CKEIUWERSA-N
XLogP2.56
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate?
The IUPAC name of diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate (CID 135002106) is diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate?
The canonical SMILES for diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate is CCOC(=O)[C@@H]1C[C@](C)(C(=O)OCC)O[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate?
The InChIKey is YDHWXRRKUBFQGE-CKEIUWERSA-N. The full InChI is InChI=1S/C17H21NO7/c1-4-23-15(19)13-10-17(3,16(20)24-5-2)25-14(13)11-6-8-12(9-7-11)18(21)22/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14-,17-/m1/s1.
What are the key properties of diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate?
diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4R,5S)-2-methyl-5-(4-nitrophenyl)oxolane-2,4-dicarboxylate is sourced from PubChem (CID 135002106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).