(3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H25ClN2O5 — CID 51576839

About (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51576839) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51576839
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H25ClN2O5/c1-3-33-22-15-18(9-14-21(22)34-16-17-7-5-4-6-8-17)24-23-25(35-29(24)2)27(32)30(26(23)31)20-12-10-19(28)11-13-20/h4-15,23-25H,3,16H2,1-2H3/t23-,24+,25+/m1/s1
• InChIKey: SAUGHSSSYMBPSC-DSITVLBTSA-N
• XLogP: 4.79
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
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)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51576839) is (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1.

What is the InChIKey of (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is SAUGHSSSYMBPSC-DSITVLBTSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-3-33-22-15-18(9-14-21(22)34-16-17-7-5-4-6-8-17)24-23-25(35-29(24)2)27(32)30(26(23)31)20-12-10-19(28)11-13-20/h4-15,23-25H,3,16H2,1-2H3/t23-,24+,25+/m1/s1.

What are the key properties of (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 492.96 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51576839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).