[(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate

C27H21NO8 — CID 59739706

IUPAC[(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate
SMILESO=CC(OC(=O)c1ccccc1)[C@H]1OC(=O)[C@@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H21NO8/c29-16-20(34-25(31)18-12-6-2-7-13-18)22-23(36-26(32)19-14-8-3-9-15-19)21(27(33)35-22)28-24(30)17-10-4-1-5-11-17/h1-16,20-23H,(H,28,30)/t20?,21-,22+,23+/m0/s1
InChIKeyJORRWKITFUXVTF-CMDJAWNXSA-N
MW487.46 g/mol
LogP2.36
Rot. Bonds8

About [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate

[(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate (PubChem CID 59739706) has the molecular formula C27H21NO8 and a molecular weight of 487.46 g/mol. Its IUPAC name is [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate
PubChem CID59739706
Molecular FormulaC27H21NO8
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name[(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate
SMILESO=CC(OC(=O)c1ccccc1)[C@H]1OC(=O)[C@@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H21NO8/c29-16-20(34-25(31)18-12-6-2-7-13-18)22-23(36-26(32)19-14-8-3-9-15-19)21(27(33)35-22)28-24(30)17-10-4-1-5-11-17/h1-16,20-23H,(H,28,30)/t20?,21-,22+,23+/m0/s1
InChIKeyJORRWKITFUXVTF-CMDJAWNXSA-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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate (CID 59739706) is [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate is O=CC(OC(=O)c1ccccc1)[C@H]1OC(=O)[C@@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate?
The InChIKey is JORRWKITFUXVTF-CMDJAWNXSA-N. The full InChI is InChI=1S/C27H21NO8/c29-16-20(34-25(31)18-12-6-2-7-13-18)22-23(36-26(32)19-14-8-3-9-15-19)21(27(33)35-22)28-24(30)17-10-4-1-5-11-17/h1-16,20-23H,(H,28,30)/t20?,21-,22+,23+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate?
[(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] 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 [(2S,3R,4S)-4-benzamido-2-(1-benzoyloxy-2-oxoethyl)-5-oxooxolan-3-yl] benzoate is sourced from PubChem (CID 59739706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).