[(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate

C33H29NO9 — CID 149419557

About [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate

[(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate (PubChem CID 149419557) has the molecular formula C33H29NO9 and a molecular weight of 583.59 g/mol. Its IUPAC name is [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 149419557
• Molecular Formula: C33H29NO9
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.18
• IUPAC Name: [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate
• SMILES: CCC1=CC([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(=O)NC1=O
• InChI: InChI=1S/C33H29NO9/c1-2-20-18-24(30(36)34-29(20)35)26-28(43-33(39)23-16-10-5-11-17-23)27(42-32(38)22-14-8-4-9-15-22)25(41-26)19-40-31(37)21-12-6-3-7-13-21/h3-18,24-28H,2,19H2,1H3,(H,34,35,36)/t24?,25-,26+,27?,28?/m1/s1
• InChIKey: YSWIADWDUHABKX-WNAPOJDSSA-N
• XLogP: 3.67
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate (CID 149419557) is [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate is CCC1=CC([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(=O)NC1=O.

What is the InChIKey of [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is YSWIADWDUHABKX-WNAPOJDSSA-N. The full InChI is InChI=1S/C33H29NO9/c1-2-20-18-24(30(36)34-29(20)35)26-28(43-33(39)23-16-10-5-11-17-23)27(42-32(38)22-14-8-4-9-15-22)25(41-26)19-40-31(37)21-12-6-3-7-13-21/h3-18,24-28H,2,19H2,1H3,(H,34,35,36)/t24?,25-,26+,27?,28?/m1/s1.

What are the key properties of [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate?

[(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 583.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 149419557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).