methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate

C32H26N2O10 — CID 70829105

About methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate

methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate (PubChem CID 70829105) has the molecular formula C32H26N2O10 and a molecular weight of 598.56 g/mol. Its IUPAC name is methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
• PubChem CID: 70829105
• Molecular Formula: C32H26N2O10
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.16
• IUPAC Name: methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
• SMILES: COC(=O)c1nccn([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C32H26N2O10/c1-40-32(39)24-27(35)34(18-17-33-24)28-26(44-31(38)22-15-9-4-10-16-22)25(43-30(37)21-13-7-3-8-14-21)23(42-28)19-41-29(36)20-11-5-2-6-12-20/h2-18,23,25-26,28H,19H2,1H3/t23-,25?,26?,28-/m1/s1
• InChIKey: KGFFZNZKHLHIQT-ZGDHLQDISA-N
• XLogP: 3.24
• TPSA: 149.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?

The IUPAC name of methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate (CID 70829105) is methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate.

What is the SMILES notation for methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?

The canonical SMILES for methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate is COC(=O)c1nccn([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1=O.

What is the InChIKey of methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?

The InChIKey is KGFFZNZKHLHIQT-ZGDHLQDISA-N. The full InChI is InChI=1S/C32H26N2O10/c1-40-32(39)24-27(35)34(18-17-33-24)28-26(44-31(38)22-15-9-4-10-16-22)25(43-30(37)21-13-7-3-8-14-21)23(42-28)19-41-29(36)20-11-5-2-6-12-20/h2-18,23,25-26,28H,19H2,1H3/t23-,25?,26?,28-/m1/s1.

What are the key properties of methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?

methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate has a molecular weight of 598.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 70829105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).