(3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H20N2O5 — CID 51528735

About (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528735) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51528735
• Molecular Formula: C27H20N2O5
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.14
• IUPAC Name: (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(O)c(O)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C27H20N2O5/c30-21-14-13-17(15-22(21)31)24-23-25(34-29(24)18-9-2-1-3-10-18)27(33)28(26(23)32)20-12-6-8-16-7-4-5-11-19(16)20/h1-15,23-25,30-31H/t23-,24-,25-/m1/s1
• InChIKey: JKOBNXOZGUFQCX-UBFVSLLYSA-N
• XLogP: 4.30
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528735) is (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccc(O)c(O)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12.

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

The InChIKey is JKOBNXOZGUFQCX-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H20N2O5/c30-21-14-13-17(15-22(21)31)24-23-25(34-29(24)18-9-2-1-3-10-18)27(33)28(26(23)32)20-12-6-8-16-7-4-5-11-19(16)20/h1-15,23-25,30-31H/t23-,24-,25-/m1/s1.

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

(3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 452.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51528735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).