[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate

C20H14BrCl2NO5 — CID 134895025

IUPAC[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
SMILESN#C[C@]1(Br)C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H14BrCl2NO5/c21-20(11-24)9-16(28-19(26)13-3-7-15(23)8-4-13)17(29-20)10-27-18(25)12-1-5-14(22)6-2-12/h1-8,16-17H,9-10H2/t16-,17+,20-/m0/s1
InChIKeyBBWGHFCQCXTMCY-QKLQHJQFSA-N
MW499.14 g/mol
LogP4.78
Rot. Bonds5

About [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 134895025) has the molecular formula C20H14BrCl2NO5 and a molecular weight of 499.14 g/mol. Its IUPAC name is [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID134895025
Molecular FormulaC20H14BrCl2NO5
Molecular Weight499.14 g/mol
Exact Mass496.94
IUPAC Name[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
SMILESN#C[C@]1(Br)C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H14BrCl2NO5/c21-20(11-24)9-16(28-19(26)13-3-7-15(23)8-4-13)17(29-20)10-27-18(25)12-1-5-14(22)6-2-12/h1-8,16-17H,9-10H2/t16-,17+,20-/m0/s1
InChIKeyBBWGHFCQCXTMCY-QKLQHJQFSA-N
XLogP4.78
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.14
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,3S,5R)-5-chloro-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22856734
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11317840
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745
[(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
[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate
CID 155417465
[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium
CID 58618530
[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 11100232
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate (CID 134895025) is [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate is N#C[C@]1(Br)C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is BBWGHFCQCXTMCY-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H14BrCl2NO5/c21-20(11-24)9-16(28-19(26)13-3-7-15(23)8-4-13)17(29-20)10-27-18(25)12-1-5-14(22)6-2-12/h1-8,16-17H,9-10H2/t16-,17+,20-/m0/s1.
What are the key properties of [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 499.14 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 134895025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).