2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine

C28H34N2O9 — CID 134925200

About 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine

2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine (PubChem CID 134925200) has the molecular formula C28H34N2O9 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine.

Molecular Properties

• Compound Name: 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
• PubChem CID: 134925200
• Molecular Formula: C28H34N2O9
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
• SMILES: COc1ccc(C2ON(Cc3ccccc3)C(C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)C2[N+](=O)[O-])cc1
• InChI: InChI=1S/C28H34N2O9/c1-27(2)35-23-22(34-26-25(24(23)36-27)37-28(3,4)38-26)19-20(30(31)32)21(17-11-13-18(33-5)14-12-17)39-29(19)15-16-9-7-6-8-10-16/h6-14,19-26H,15H2,1-5H3/t19?,20?,21?,22?,23-,24-,25+,26+/m0/s1
• InChIKey: DOUHBFZTROEPOH-VRWXUDPUSA-N
• XLogP: 3.59
• TPSA: 110.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?

The IUPAC name of 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine (CID 134925200) is 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine.

What is the SMILES notation for 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?

The canonical SMILES for 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine is COc1ccc(C2ON(Cc3ccccc3)C(C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)C2[N+](=O)[O-])cc1.

What is the InChIKey of 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?

The InChIKey is DOUHBFZTROEPOH-VRWXUDPUSA-N. The full InChI is InChI=1S/C28H34N2O9/c1-27(2)35-23-22(34-26-25(24(23)36-27)37-28(3,4)38-26)19-20(30(31)32)21(17-11-13-18(33-5)14-12-17)39-29(19)15-16-9-7-6-8-10-16/h6-14,19-26H,15H2,1-5H3/t19?,20?,21?,22?,23-,24-,25+,26+/m0/s1.

What are the key properties of 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?

2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine has a molecular weight of 542.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine is sourced from PubChem (CID 134925200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).