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

C28H22N2O5 — CID 98354533

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

(3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98354533) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98354533
• Molecular Formula: C28H22N2O5
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.15
• IUPAC Name: (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)ccc1O
• InChI: InChI=1S/C28H22N2O5/c1-34-23-16-18(14-15-22(23)31)25-24-26(35-30(25)19-10-3-2-4-11-19)28(33)29(27(24)32)21-13-7-9-17-8-5-6-12-20(17)21/h2-16,24-26,31H,1H3/t24-,25+,26-/m1/s1
• InChIKey: BWJOUYSEFHXRDJ-UODIDJSMSA-N
• XLogP: 4.61
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98354533) is (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-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 (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)ccc1O.

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

The InChIKey is BWJOUYSEFHXRDJ-UODIDJSMSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-34-23-16-18(14-15-22(23)31)25-24-26(35-30(25)19-10-3-2-4-11-19)28(33)29(27(24)32)21-13-7-9-17-8-5-6-12-20(17)21/h2-16,24-26,31H,1H3/t24-,25+,26-/m1/s1.

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

(3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-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 466.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-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 98354533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).