[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate

C20H17NO5 — CID 11100232

IUPAC[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
SMILESN#C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C20H17NO5/c21-12-16-11-17(26-20(23)15-9-5-2-6-10-15)18(25-16)13-24-19(22)14-7-3-1-4-8-14/h1-10,16-18H,11,13H2/t16-,17-,18+/m0/s1
InChIKeySNYLJLLCAXQRJF-OKZBNKHCSA-N
MW351.36 g/mol
LogP2.75
Rot. Bonds5

About [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate

[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate (PubChem CID 11100232) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
PubChem CID11100232
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
SMILESN#C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C20H17NO5/c21-12-16-11-17(26-20(23)15-9-5-2-6-10-15)18(25-16)13-24-19(22)14-7-3-1-4-8-14/h1-10,16-18H,11,13H2/t16-,17-,18+/m0/s1
InChIKeySNYLJLLCAXQRJF-OKZBNKHCSA-N
XLogP2.75
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate
CID 160624467
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 154776282
[(2R,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 124556174
[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[(2R,3S,5S)-2-(benzoyloxymethyl)-5-methyloxolan-3-yl] 3,4-dimethylbenzoate
CID 70667366

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate (CID 11100232) is [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate is N#C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
The InChIKey is SNYLJLLCAXQRJF-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H17NO5/c21-12-16-11-17(26-20(23)15-9-5-2-6-10-15)18(25-16)13-24-19(22)14-7-3-1-4-8-14/h1-10,16-18H,11,13H2/t16-,17-,18+/m0/s1.
What are the key properties of [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate has a molecular weight of 351.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11100232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).