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

C28H25NO9 — CID 134971353

IUPAC[(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate
SMILESO=C(N[C@]1(COC(=O)c2ccccc2)C(=O)O[C@H]([C@H](O)CO)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO9/c30-16-21(31)22-23(38-26(34)20-14-8-3-9-15-20)28(27(35)37-22,29-24(32)18-10-4-1-5-11-18)17-36-25(33)19-12-6-2-7-13-19/h1-15,21-23,30-31H,16-17H2,(H,29,32)/t21-,22-,23+,28+/m1/s1
InChIKeyFKMPWTQKXHKPQB-DHMIZTNRSA-N
MW519.51 g/mol
LogP1.52
Rot. Bonds9

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

[(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate (PubChem CID 134971353) has the molecular formula C28H25NO9 and a molecular weight of 519.51 g/mol. Its IUPAC name is [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate
PubChem CID134971353
Molecular FormulaC28H25NO9
Molecular Weight519.51 g/mol
Exact Mass519.15
IUPAC Name[(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate
SMILESO=C(N[C@]1(COC(=O)c2ccccc2)C(=O)O[C@H]([C@H](O)CO)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO9/c30-16-21(31)22-23(38-26(34)20-14-8-3-9-15-20)28(27(35)37-22,29-24(32)18-10-4-1-5-11-18)17-36-25(33)19-12-6-2-7-13-19/h1-15,21-23,30-31H,16-17H2,(H,29,32)/t21-,22-,23+,28+/m1/s1
InChIKeyFKMPWTQKXHKPQB-DHMIZTNRSA-N
XLogP1.52
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate (CID 134971353) is [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate is O=C(N[C@]1(COC(=O)c2ccccc2)C(=O)O[C@H]([C@H](O)CO)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate?
The InChIKey is FKMPWTQKXHKPQB-DHMIZTNRSA-N. The full InChI is InChI=1S/C28H25NO9/c30-16-21(31)22-23(38-26(34)20-14-8-3-9-15-20)28(27(35)37-22,29-24(32)18-10-4-1-5-11-18)17-36-25(33)19-12-6-2-7-13-19/h1-15,21-23,30-31H,16-17H2,(H,29,32)/t21-,22-,23+,28+/m1/s1.
What are the key properties of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate?
[(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate has a molecular weight of 519.51 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-5-[(1R)-1,2-dihydroxyethyl]-2-oxooxolan-3-yl]methyl benzoate is sourced from PubChem (CID 134971353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).