[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate

C12H12O3 — CID 14796869

IUPAC[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@H]2O[C@@H]12)c1ccccc1
InChIInChI=1S/C12H12O3/c13-12(8-4-2-1-3-5-8)14-7-9-6-10-11(9)15-10/h1-5,9-11H,6-7H2/t9-,10-,11+/m1/s1
InChIKeyKKISAWCJTGIRTA-MXWKQRLJSA-N
MW204.23 g/mol
LogP1.63
Rot. Bonds3

About [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate

[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate (PubChem CID 14796869) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
PubChem CID14796869
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@H]2O[C@@H]12)c1ccccc1
InChIInChI=1S/C12H12O3/c13-12(8-4-2-1-3-5-8)14-7-9-6-10-11(9)15-10/h1-5,9-11H,6-7H2/t9-,10-,11+/m1/s1
InChIKeyKKISAWCJTGIRTA-MXWKQRLJSA-N
XLogP1.63
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
potassium hydroxymethyl benzoate
CID 22993318
[(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate
CID 11157405
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate?
The IUPAC name of [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate (CID 14796869) is [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate.
What is the SMILES notation for [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate?
The canonical SMILES for [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate is O=C(OC[C@H]1C[C@H]2O[C@@H]12)c1ccccc1.
What is the InChIKey of [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate?
The InChIKey is KKISAWCJTGIRTA-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(8-4-2-1-3-5-8)14-7-9-6-10-11(9)15-10/h1-5,9-11H,6-7H2/t9-,10-,11+/m1/s1.
What are the key properties of [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate?
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate has a molecular weight of 204.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate is sourced from PubChem (CID 14796869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).