[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate

C19H15FN2O10 — CID 118688640

IUPAC[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OCC1OC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN2O10/c20-15-16(32-18(24)11-3-7-13(8-4-11)22(28)29)14(31-19(15)25)9-30-17(23)10-1-5-12(6-2-10)21(26)27/h1-8,14-16,19,25H,9H2/t14?,15-,16+,19?/m0/s1
InChIKeyLTQSJZBPLABQNO-YJTLQXIOSA-N
MW450.33 g/mol
LogP1.94
Rot. Bonds7

About [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate

[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 118688640) has the molecular formula C19H15FN2O10 and a molecular weight of 450.33 g/mol. Its IUPAC name is [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID118688640
Molecular FormulaC19H15FN2O10
Molecular Weight450.33 g/mol
Exact Mass450.07
IUPAC Name[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OCC1OC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN2O10/c20-15-16(32-18(24)11-3-7-13(8-4-11)22(28)29)14(31-19(15)25)9-30-17(23)10-1-5-12(6-2-10)21(26)27/h1-8,14-16,19,25H,9H2/t14?,15-,16+,19?/m0/s1
InChIKeyLTQSJZBPLABQNO-YJTLQXIOSA-N
XLogP1.94
TPSA168.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate 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

[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917
(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 161298089
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
CID 142537483
[(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 161431779
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2R,3R,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate
CID 158886305
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate (CID 118688640) is [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate is O=C(OCC1OC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is LTQSJZBPLABQNO-YJTLQXIOSA-N. The full InChI is InChI=1S/C19H15FN2O10/c20-15-16(32-18(24)11-3-7-13(8-4-11)22(28)29)14(31-19(15)25)9-30-17(23)10-1-5-12(6-2-10)21(26)27/h1-8,14-16,19,25H,9H2/t14?,15-,16+,19?/m0/s1.
What are the key properties of [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 450.33 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 118688640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).