[5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate

C14H15ClO5 — CID 170584760

IUPAC[5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CC(Cl)OC2COC=O)cc1
InChIInChI=1S/C14H15ClO5/c1-9-2-4-10(5-3-9)14(17)20-11-6-13(15)19-12(11)7-18-8-16/h2-5,8,11-13H,6-7H2,1H3
InChIKeyANNOJXQAUOINOR-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.05
Rot. Bonds5

About [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate

[5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate (PubChem CID 170584760) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate
PubChem CID170584760
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name[5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CC(Cl)OC2COC=O)cc1
InChIInChI=1S/C14H15ClO5/c1-9-2-4-10(5-3-9)14(17)20-11-6-13(15)19-12(11)7-18-8-16/h2-5,8,11-13H,6-7H2,1H3
InChIKeyANNOJXQAUOINOR-UHFFFAOYSA-N
XLogP2.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5R)-5-methyl-2-[(4-methylphenyl)methoxymethyl]oxolan-3-yl] 4-methylbenzoate
CID 170585176
[(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,5R)-5-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
[(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,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 24879798
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate?
The IUPAC name of [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate (CID 170584760) is [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate?
The canonical SMILES for [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2CC(Cl)OC2COC=O)cc1.
What is the InChIKey of [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate?
The InChIKey is ANNOJXQAUOINOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c1-9-2-4-10(5-3-9)14(17)20-11-6-13(15)19-12(11)7-18-8-16/h2-5,8,11-13H,6-7H2,1H3.
What are the key properties of [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate?
[5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate has a molecular weight of 298.72 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(formyloxymethyl)oxolan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 170584760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).