[4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

C33H24N2O6S — CID 98382686

About [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

[4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (PubChem CID 98382686) has the molecular formula C33H24N2O6S and a molecular weight of 576.63 g/mol. Its IUPAC name is [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• PubChem CID: 98382686
• Molecular Formula: C33H24N2O6S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.14
• IUPAC Name: [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C33H24N2O6S/c36-32-29-30(23-18-20-25(21-19-23)41-42(38,39)26-14-5-2-6-15-26)35(24-12-3-1-4-13-24)40-31(29)33(37)34(32)28-17-9-11-22-10-7-8-16-27(22)28/h1-21,29-31H/t29-,30-,31-/m1/s1
• InChIKey: ULDGKVJMNWIMNF-JFHPUIQFSA-N
• XLogP: 5.66
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (CID 98382686) is [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

What is the SMILES notation for [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The canonical SMILES for [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is O=C1[C@@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12.

What is the InChIKey of [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The InChIKey is ULDGKVJMNWIMNF-JFHPUIQFSA-N. The full InChI is InChI=1S/C33H24N2O6S/c36-32-29-30(23-18-20-25(21-19-23)41-42(38,39)26-14-5-2-6-15-26)35(24-12-3-1-4-13-24)40-31(29)33(37)34(32)28-17-9-11-22-10-7-8-16-27(22)28/h1-21,29-31H/t29-,30-,31-/m1/s1.

What are the key properties of [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

[4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate has a molecular weight of 576.63 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 98382686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).