[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C21H21ClO5 — CID 142409120

IUPAC[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2O[C@@H](Cl)C[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18?,19-/m1/s1
InChIKeyFJHSYOMVMMNQJQ-ZYYFHIKCSA-N
MW388.85 g/mol
LogP4.04
Rot. Bonds5

About [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 142409120) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID142409120
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2O[C@@H](Cl)C[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18?,19-/m1/s1
InChIKeyFJHSYOMVMMNQJQ-ZYYFHIKCSA-N
XLogP4.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 170584760
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
[(2R,3S,5R)-5-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
[(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 24879798
[(2R,3S,5R)-5-chloro-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22856734

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 142409120) is [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2O[C@@H](Cl)C[C@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is FJHSYOMVMMNQJQ-ZYYFHIKCSA-N. The full InChI is InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18?,19-/m1/s1.
What are the key properties of [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 388.85 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 142409120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).