[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C21H19NO6 — CID 90448852

IUPAC[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(C#N)C(O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H19NO6/c1-21(13-22)17(28-19(24)15-10-6-3-7-11-15)16(27-20(21)25)12-26-18(23)14-8-4-2-5-9-14/h2-11,16-17,20,25H,12H2,1H3/t16-,17-,20?,21-/m1/s1
InChIKeyBJVWBQGGBHIITF-GNMBUKKTSA-N
MW381.38 g/mol
LogP2.32
Rot. Bonds5

About [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90448852) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID90448852
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(C#N)C(O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H19NO6/c1-21(13-22)17(28-19(24)15-10-6-3-7-11-15)16(27-20(21)25)12-26-18(23)14-8-4-2-5-9-14/h2-11,16-17,20,25H,12H2,1H3/t16-,17-,20?,21-/m1/s1
InChIKeyBJVWBQGGBHIITF-GNMBUKKTSA-N
XLogP2.32
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2R,3S,4R)-3-benzoyloxy-4-ethenyl-5-methoxy-4-methyloxolan-2-yl]methyl benzoate
CID 134352866
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 90448852) is [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@]1(C#N)C(O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is BJVWBQGGBHIITF-GNMBUKKTSA-N. The full InChI is InChI=1S/C21H19NO6/c1-21(13-22)17(28-19(24)15-10-6-3-7-11-15)16(27-20(21)25)12-26-18(23)14-8-4-2-5-9-14/h2-11,16-17,20,25H,12H2,1H3/t16-,17-,20?,21-/m1/s1.
What are the key properties of [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 381.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90448852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).