[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate

C27H21NO8 — CID 15222721

IUPAC[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate
SMILESO=C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H21NO8/c29-16-21-22(36-25(32)20-14-8-3-9-15-20)27(26(33)35-21,28-23(30)18-10-4-1-5-11-18)17-34-24(31)19-12-6-2-7-13-19/h1-16,21-22H,17H2,(H,28,30)/t21-,22+,27+/m1/s1
InChIKeyWWRAICUEMHWVED-VHSZZVNMSA-N
MW487.46 g/mol
LogP2.36
Rot. Bonds8

About [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate

[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate (PubChem CID 15222721) has the molecular formula C27H21NO8 and a molecular weight of 487.46 g/mol. Its IUPAC name is [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate
PubChem CID15222721
Molecular FormulaC27H21NO8
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate
SMILESO=C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H21NO8/c29-16-21-22(36-25(32)20-14-8-3-9-15-20)27(26(33)35-21,28-23(30)18-10-4-1-5-11-18)17-34-24(31)19-12-6-2-7-13-19/h1-16,21-22H,17H2,(H,28,30)/t21-,22+,27+/m1/s1
InChIKeyWWRAICUEMHWVED-VHSZZVNMSA-N
XLogP2.36
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenylcarbonyloxy-3-[N-benzylcarbamoyl]propanoic acid
CID 2830498
(2S,3S)-2,3-dibenzoyloxy-4-[[(3S,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]amino]-4-oxobutanoic acid
CID 117650245
[1-(Benzylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate
CID 6710109
benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 56600618
[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate
CID 134971222
[(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate
CID 134971353
[(3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate
CID 57574572
[(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate
CID 58820296
[(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten
CID 59708121
[(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate
CID 59739706
3-[(4S)-3-benzoyl-2,5-dioxo-1,3-oxazolidin-4-yl]-2-phenylmethoxypropanal
CID 88075004
[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate
CID 89351269

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate (CID 15222721) is [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate is O=C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?
The InChIKey is WWRAICUEMHWVED-VHSZZVNMSA-N. The full InChI is InChI=1S/C27H21NO8/c29-16-21-22(36-25(32)20-14-8-3-9-15-20)27(26(33)35-21,28-23(30)18-10-4-1-5-11-18)17-34-24(31)19-12-6-2-7-13-19/h1-16,21-22H,17H2,(H,28,30)/t21-,22+,27+/m1/s1.
What are the key properties of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?
[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate has a molecular weight of 487.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate is sourced from PubChem (CID 15222721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).