ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate

C38H30FNO10 — CID 10417132

About ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10417132) has the molecular formula C38H30FNO10 and a molecular weight of 679.65 g/mol. Its IUPAC name is ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 10417132
• Molecular Formula: C38H30FNO10
• Molecular Weight: 679.65 g/mol
• Exact Mass: 679.19
• IUPAC Name: ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2ccc(F)cc2c1=O
• InChI: InChI=1S/C38H30FNO10/c1-2-46-38(45)28-21-40(29-19-18-26(39)20-27(29)31(28)41)34-33(50-37(44)25-16-10-5-11-17-25)32(49-36(43)24-14-8-4-9-15-24)30(48-34)22-47-35(42)23-12-6-3-7-13-23/h3-21,30,32-34H,2,22H2,1H3/t30-,32-,33-,34-/m1/s1
• InChIKey: WBQIKAPMQQWLMQ-DWNQJFHRSA-N
• XLogP: 5.52
• TPSA: 136.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate (CID 10417132) is ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2ccc(F)cc2c1=O.

What is the InChIKey of ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is WBQIKAPMQQWLMQ-DWNQJFHRSA-N. The full InChI is InChI=1S/C38H30FNO10/c1-2-46-38(45)28-21-40(29-19-18-26(39)20-27(29)31(28)41)34-33(50-37(44)25-16-10-5-11-17-25)32(49-36(43)24-14-8-4-9-15-24)30(48-34)22-47-35(42)23-12-6-3-7-13-23/h3-21,30,32-34H,2,22H2,1H3/t30-,32-,33-,34-/m1/s1.

What are the key properties of ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?

ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 679.65 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10417132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).