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

C21H22N2O5 — CID 11893086

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

(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11893086) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 11893086
• Molecular Formula: C21H22N2O5
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.15
• IUPAC Name: (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCN1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)C1=O
• InChI: InChI=1S/C21H22N2O5/c1-3-11-22-20(25)17-18(13-9-10-15(24)16(12-13)27-2)23(28-19(17)21(22)26)14-7-5-4-6-8-14/h4-10,12,17-19,24H,3,11H2,1-2H3/t17-,18+,19+/m1/s1
• InChIKey: NYPLHDDUBFFRLX-QYZOEREBSA-N
• XLogP: 2.66
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	2.66
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,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11893086) is (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCN1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)C1=O.

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

The InChIKey is NYPLHDDUBFFRLX-QYZOEREBSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-11-22-20(25)17-18(13-9-10-15(24)16(12-13)27-2)23(28-19(17)21(22)26)14-7-5-4-6-8-14/h4-10,12,17-19,24H,3,11H2,1-2H3/t17-,18+,19+/m1/s1.

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

(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 382.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11893086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).