methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate

C14H17NO6 — CID 102336742

IUPACmethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C14H17NO6/c1-14(17)12(13(16)20-2)11(9-6-4-3-5-7-9)10(8-21-14)15(18)19/h3-7,10-12,17H,8H2,1-2H3/t10-,11+,12+,14+/m1/s1
InChIKeyUTNPATMGHIDLJH-UHXUPSOCSA-N
MW295.29 g/mol
LogP0.94
Rot. Bonds3

About methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate

methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (PubChem CID 102336742) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
PubChem CID102336742
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C14H17NO6/c1-14(17)12(13(16)20-2)11(9-6-4-3-5-7-9)10(8-21-14)15(18)19/h3-7,10-12,17H,8H2,1-2H3/t10-,11+,12+,14+/m1/s1
InChIKeyUTNPATMGHIDLJH-UHXUPSOCSA-N
XLogP0.94
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.94
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'}

Analyze methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (CID 102336742) is methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O.
What is the InChIKey of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The InChIKey is UTNPATMGHIDLJH-UHXUPSOCSA-N. The full InChI is InChI=1S/C14H17NO6/c1-14(17)12(13(16)20-2)11(9-6-4-3-5-7-9)10(8-21-14)15(18)19/h3-7,10-12,17H,8H2,1-2H3/t10-,11+,12+,14+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is sourced from PubChem (CID 102336742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).