[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate

C19H16Cl2FNO6 — CID 155417465

IUPAC[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OCC1OC(NO)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2FNO6/c20-12-5-1-10(2-6-12)18(24)27-9-14-16(15(22)17(23-26)28-14)29-19(25)11-3-7-13(21)8-4-11/h1-8,14-17,23,26H,9H2/t14?,15-,16+,17?/m0/s1
InChIKeyREMQKXCMOJCMQM-VUROTCPHSA-N
MW444.24 g/mol
LogP3.42
Rot. Bonds6

About [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate

[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 155417465) has the molecular formula C19H16Cl2FNO6 and a molecular weight of 444.24 g/mol. Its IUPAC name is [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID155417465
Molecular FormulaC19H16Cl2FNO6
Molecular Weight444.24 g/mol
Exact Mass443.03
IUPAC Name[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OCC1OC(NO)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2FNO6/c20-12-5-1-10(2-6-12)18(24)27-9-14-16(15(22)17(23-26)28-14)29-19(25)11-3-7-13(21)8-4-11/h1-8,14-17,23,26H,9H2/t14?,15-,16+,17?/m0/s1
InChIKeyREMQKXCMOJCMQM-VUROTCPHSA-N
XLogP3.42
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917
[(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-methyloxolan-2-yl]methyl 4-chlorobenzoate
CID 146406661
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337865
[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 101019750
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10349761

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate (CID 155417465) is [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate is O=C(OCC1OC(NO)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is REMQKXCMOJCMQM-VUROTCPHSA-N. The full InChI is InChI=1S/C19H16Cl2FNO6/c20-12-5-1-10(2-6-12)18(24)27-9-14-16(15(22)17(23-26)28-14)29-19(25)11-3-7-13(21)8-4-11/h1-8,14-17,23,26H,9H2/t14?,15-,16+,17?/m0/s1.
What are the key properties of [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate?
[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 444.24 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 155417465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).