2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate

C17H17NO9 — CID 10738472

IUPAC2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H17NO9/c1-4-26-17(21)14-12(16(20)25-3)11(15(19)24-2)13(27-14)9-5-7-10(8-6-9)18(22)23/h5-8,13-14H,4H2,1-3H3/t13-,14-/m0/s1
InChIKeyXUQQEPHHJJOBEJ-KBPBESRZSA-N
MW379.32 g/mol
LogP1.24
Rot. Bonds6

About 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate (PubChem CID 10738472) has the molecular formula C17H17NO9 and a molecular weight of 379.32 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
PubChem CID10738472
Molecular FormulaC17H17NO9
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H17NO9/c1-4-26-17(21)14-12(16(20)25-3)11(15(19)24-2)13(27-14)9-5-7-10(8-6-9)18(22)23/h5-8,13-14H,4H2,1-3H3/t13-,14-/m0/s1
InChIKeyXUQQEPHHJJOBEJ-KBPBESRZSA-N
XLogP1.24
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate
CID 11091216
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
8-O-ethyl 6-O-methyl (7R,8S,8aS)-5,8a-dimethyl-7-(4-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 10621232
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 10830389
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
CID 71369510

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate (CID 10738472) is 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate is CCOC(=O)[C@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate?
The InChIKey is XUQQEPHHJJOBEJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H17NO9/c1-4-26-17(21)14-12(16(20)25-3)11(15(19)24-2)13(27-14)9-5-7-10(8-6-9)18(22)23/h5-8,13-14H,4H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate has a molecular weight of 379.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate is sourced from PubChem (CID 10738472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).