[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate

C18H16O5 — CID 85086924

IUPAC[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
SMILESO=C(OCC1OC1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O5/c19-17(13-7-3-1-4-8-13)21-11-15-16(23-15)12-22-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyAPURTXZOKLFDGG-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.47
Rot. Bonds6

About [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate

[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate (PubChem CID 85086924) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
PubChem CID85086924
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
SMILESO=C(OCC1OC1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O5/c19-17(13-7-3-1-4-8-13)21-11-15-16(23-15)12-22-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyAPURTXZOKLFDGG-UHFFFAOYSA-N
XLogP2.47
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2R,3R,4S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 175174191
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate
CID 23240885

Frequently Asked Questions

What is the IUPAC name of [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate?
The IUPAC name of [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate (CID 85086924) is [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate.
What is the SMILES notation for [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate?
The canonical SMILES for [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate is O=C(OCC1OC1COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate?
The InChIKey is APURTXZOKLFDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c19-17(13-7-3-1-4-8-13)21-11-15-16(23-15)12-22-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate?
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate has a molecular weight of 312.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate is sourced from PubChem (CID 85086924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).