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

C30H25N3O8 — CID 98711012

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

(3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98711012) has the molecular formula C30H25N3O8 and a molecular weight of 555.54 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98711012
• Molecular Formula: C30H25N3O8
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.16
• IUPAC Name: (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC
• InChI: InChI=1S/C30H25N3O8/c1-38-23-15-14-21(26(39-2)27(23)40-3)25-24-28(41-32(25)18-10-7-11-19(16-18)33(36)37)30(35)31(29(24)34)22-13-6-9-17-8-4-5-12-20(17)22/h4-16,24-25,28H,1-3H3/t24-,25-,28-/m1/s1
• InChIKey: TXOPZUAEOPGLDM-INNMJMHTSA-N
• XLogP: 4.82
• TPSA: 120.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98711012) is (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC.

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

The InChIKey is TXOPZUAEOPGLDM-INNMJMHTSA-N. The full InChI is InChI=1S/C30H25N3O8/c1-38-23-15-14-21(26(39-2)27(23)40-3)25-24-28(41-32(25)18-10-7-11-19(16-18)33(36)37)30(35)31(29(24)34)22-13-6-9-17-8-4-5-12-20(17)22/h4-16,24-25,28H,1-3H3/t24-,25-,28-/m1/s1.

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

(3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 555.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98711012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).