[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate

C28H23NO8 — CID 89351269

IUPAC[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate
SMILESO=CC[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H23NO8/c30-17-16-22-23(37-26(33)21-14-8-3-9-15-21)28(27(34)36-22,29-24(31)19-10-4-1-5-11-19)18-35-25(32)20-12-6-2-7-13-20/h1-15,17,22-23H,16,18H2,(H,29,31)/t22-,23+,28+/m1/s1
InChIKeyMMRBPSSVJJKSFA-IWHLBADBSA-N
MW501.49 g/mol
LogP2.75
Rot. Bonds9

About [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate

[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate (PubChem CID 89351269) has the molecular formula C28H23NO8 and a molecular weight of 501.49 g/mol. Its IUPAC name is [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate
PubChem CID89351269
Molecular FormulaC28H23NO8
Molecular Weight501.49 g/mol
Exact Mass501.14
IUPAC Name[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate
SMILESO=CC[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H23NO8/c30-17-16-22-23(37-26(33)21-14-8-3-9-15-21)28(27(34)36-22,29-24(31)19-10-4-1-5-11-19)18-35-25(32)20-12-6-2-7-13-20/h1-15,17,22-23H,16,18H2,(H,29,31)/t22-,23+,28+/m1/s1
InChIKeyMMRBPSSVJJKSFA-IWHLBADBSA-N
XLogP2.75
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.75
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 [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate (CID 89351269) is [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate is O=CC[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate?
The InChIKey is MMRBPSSVJJKSFA-IWHLBADBSA-N. The full InChI is InChI=1S/C28H23NO8/c30-17-16-22-23(37-26(33)21-14-8-3-9-15-21)28(27(34)36-22,29-24(31)19-10-4-1-5-11-19)18-35-25(32)20-12-6-2-7-13-20/h1-15,17,22-23H,16,18H2,(H,29,31)/t22-,23+,28+/m1/s1.
What are the key properties of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate?
[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate has a molecular weight of 501.49 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-(2-oxoethyl)oxolan-3-yl]methyl benzoate is sourced from PubChem (CID 89351269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).