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

C31H34N2O6 — CID 98360548

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

(3S,3aS,6aR)-5-(4-butoxyphenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360548) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(4-butoxyphenyl)-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: (3S,3aS,6aR)-5-(4-butoxyphenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360548
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: (3S,3aS,6aR)-5-(4-butoxyphenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)N(C)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H34N2O6/c1-4-6-18-37-24-15-13-23(14-16-24)33-30(34)27-28(32(3)39-29(27)31(33)35)22-12-17-25(26(19-22)36-5-2)38-20-21-10-8-7-9-11-21/h7-17,19,27-29H,4-6,18,20H2,1-3H3/t27-,28+,29+/m0/s1
• InChIKey: MXKRIUHVYCXWAM-ZGIBFIJWSA-N
• XLogP: 5.32
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(4-butoxyphenyl)-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 (3S,3aS,6aR)-5-(4-butoxyphenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360548) is (3S,3aS,6aR)-5-(4-butoxyphenyl)-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 (3S,3aS,6aR)-5-(4-butoxyphenyl)-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 (3S,3aS,6aR)-5-(4-butoxyphenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)N(C)O[C@H]3C2=O)cc1.

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

The InChIKey is MXKRIUHVYCXWAM-ZGIBFIJWSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-4-6-18-37-24-15-13-23(14-16-24)33-30(34)27-28(32(3)39-29(27)31(33)35)22-12-17-25(26(19-22)36-5-2)38-20-21-10-8-7-9-11-21/h7-17,19,27-29H,4-6,18,20H2,1-3H3/t27-,28+,29+/m0/s1.

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

(3S,3aS,6aR)-5-(4-butoxyphenyl)-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 530.62 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(4-butoxyphenyl)-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 98360548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).