[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate

C27H21NO7 — CID 154776282

IUPAC[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
SMILESN#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2/t21-,22+,23?,24-/m0/s1
InChIKeyOFMYTVNDIRTGMR-UZLDWMDBSA-N
MW471.47 g/mol
LogP3.59
Rot. Bonds7

About [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate

[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate (PubChem CID 154776282) has the molecular formula C27H21NO7 and a molecular weight of 471.47 g/mol. Its IUPAC name is [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
PubChem CID154776282
Molecular FormulaC27H21NO7
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
SMILESN#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2/t21-,22+,23?,24-/m0/s1
InChIKeyOFMYTVNDIRTGMR-UZLDWMDBSA-N
XLogP3.59
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 124556174
[(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)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(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
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate (CID 154776282) is [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate is N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
The InChIKey is OFMYTVNDIRTGMR-UZLDWMDBSA-N. The full InChI is InChI=1S/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2/t21-,22+,23?,24-/m0/s1.
What are the key properties of [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate?
[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate has a molecular weight of 471.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 154776282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).