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

C20H17NO6 — CID 160624467

IUPAC[(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate
SMILESO=C=NC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C20H17NO6/c22-13-21-18-11-16(27-20(24)15-9-5-2-6-10-15)17(26-18)12-25-19(23)14-7-3-1-4-8-14/h1-10,16-18H,11-12H2/t16-,17-,18?/m1/s1
InChIKeyNZQRGOOJQPCXRM-OWZOALSMSA-N
MW367.36 g/mol
LogP2.52
Rot. Bonds6

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

[(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate (PubChem CID 160624467) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate
PubChem CID160624467
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name[(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate
SMILESO=C=NC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C20H17NO6/c22-13-21-18-11-16(27-20(24)15-9-5-2-6-10-15)17(26-18)12-25-19(23)14-7-3-1-4-8-14/h1-10,16-18H,11-12H2/t16-,17-,18?/m1/s1
InChIKeyNZQRGOOJQPCXRM-OWZOALSMSA-N
XLogP2.52
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 11100232
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(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
[3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate
CID 59649569
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate (CID 160624467) is [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate is O=C=NC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate?
The InChIKey is NZQRGOOJQPCXRM-OWZOALSMSA-N. The full InChI is InChI=1S/C20H17NO6/c22-13-21-18-11-16(27-20(24)15-9-5-2-6-10-15)17(26-18)12-25-19(23)14-7-3-1-4-8-14/h1-10,16-18H,11-12H2/t16-,17-,18?/m1/s1.
What are the key properties of [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate?
[(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate has a molecular weight of 367.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-benzoyloxy-5-isocyanatooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 160624467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).