[(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate

C37H45NO11 — CID 10676033

About [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate

[(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate (PubChem CID 10676033) has the molecular formula C37H45NO11 and a molecular weight of 679.76 g/mol. Its IUPAC name is [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate.

Molecular Properties

• Compound Name: [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate
• PubChem CID: 10676033
• Molecular Formula: C37H45NO11
• Molecular Weight: 679.76 g/mol
• Exact Mass: 679.30
• IUPAC Name: [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate
• SMILES: CC(=O)OCCCCC(=O)CCCCCCC[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]2COC(=O)N12
• InChI: InChI=1S/C37H45NO11/c1-25(39)45-23-15-14-21-29(41)20-12-4-3-5-13-22-31(47-26(2)40)32-34(49-36(43)28-18-10-7-11-19-28)33(30-24-46-37(44)38(30)32)48-35(42)27-16-8-6-9-17-27/h6-11,16-19,30-34H,3-5,12-15,20-24H2,1-2H3/t30-,31-,32-,33-,34-/m1/s1
• InChIKey: XTGPRYAPFHFOFQ-SLXQPGMDSA-N
• XLogP: 5.61
• TPSA: 151.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate?

The IUPAC name of [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate (CID 10676033) is [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate.

What is the SMILES notation for [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate?

The canonical SMILES for [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate is CC(=O)OCCCCC(=O)CCCCCCC[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]2COC(=O)N12.

What is the InChIKey of [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate?

The InChIKey is XTGPRYAPFHFOFQ-SLXQPGMDSA-N. The full InChI is InChI=1S/C37H45NO11/c1-25(39)45-23-15-14-21-29(41)20-12-4-3-5-13-22-31(47-26(2)40)32-34(49-36(43)28-18-10-7-11-19-28)33(30-24-46-37(44)38(30)32)48-35(42)27-16-8-6-9-17-27/h6-11,16-19,30-34H,3-5,12-15,20-24H2,1-2H3/t30-,31-,32-,33-,34-/m1/s1.

What are the key properties of [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate?

[(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate has a molecular weight of 679.76 g/mol, XLogP of 5.61, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate is sourced from PubChem (CID 10676033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).