ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate

C20H21NO6 — CID 102336744

IUPACethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@@]1(O)c1ccccc1
InChIInChI=1S/C20H21NO6/c1-2-26-19(22)18-17(14-9-5-3-6-10-14)16(21(24)25)13-27-20(18,23)15-11-7-4-8-12-15/h3-12,16-18,23H,2,13H2,1H3/t16-,17+,18+,20+/m1/s1
InChIKeyXLNWBXKCTLSWIB-LXZJYRNTSA-N
MW371.39 g/mol
LogP2.47
Rot. Bonds5

About ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate

ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate (PubChem CID 102336744) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate
PubChem CID102336744
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nameethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@@]1(O)c1ccccc1
InChIInChI=1S/C20H21NO6/c1-2-26-19(22)18-17(14-9-5-3-6-10-14)16(21(24)25)13-27-20(18,23)15-11-7-4-8-12-15/h3-12,16-18,23H,2,13H2,1H3/t16-,17+,18+,20+/m1/s1
InChIKeyXLNWBXKCTLSWIB-LXZJYRNTSA-N
XLogP2.47
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate (CID 102336744) is ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@@]1(O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate?
The InChIKey is XLNWBXKCTLSWIB-LXZJYRNTSA-N. The full InChI is InChI=1S/C20H21NO6/c1-2-26-19(22)18-17(14-9-5-3-6-10-14)16(21(24)25)13-27-20(18,23)15-11-7-4-8-12-15/h3-12,16-18,23H,2,13H2,1H3/t16-,17+,18+,20+/m1/s1.
What are the key properties of ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate?
ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S)-2-hydroxy-5-nitro-2,4-diphenyloxane-3-carboxylate is sourced from PubChem (CID 102336744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).