2-benzyl-4-nitro-5-phenyl-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

C27H32N2O8 — CID 134925199

About 2-benzyl-4-nitro-5-phenyl-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-4-nitro-5-phenyl-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 134925199) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-benzyl-4-nitro-5-phenyl-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-4-nitro-5-phenyl-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: 134925199
• Molecular Formula: C27H32N2O8
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-benzyl-4-nitro-5-phenyl-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: CC1(C)O[C@H]2OC(C3C([N+](=O)[O-])C(c4ccccc4)ON3Cc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
• InChI: InChI=1S/C27H32N2O8/c1-26(2)33-22-21(32-25-24(23(22)34-26)35-27(3,4)36-25)18-19(29(30)31)20(17-13-9-6-10-14-17)37-28(18)15-16-11-7-5-8-12-16/h5-14,18-25H,15H2,1-4H3/t18?,19?,20?,21?,22-,23-,24+,25+/m0/s1
• InChIKey: XPKYCCALDHKJFI-OBTSTFSQSA-N
• XLogP: 3.59
• TPSA: 101.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.59
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'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-nitro-5-phenyl-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-4-nitro-5-phenyl-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 134925199) is 2-benzyl-4-nitro-5-phenyl-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-4-nitro-5-phenyl-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-4-nitro-5-phenyl-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 CC1(C)O[C@H]2OC(C3C([N+](=O)[O-])C(c4ccccc4)ON3Cc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.

What is the InChIKey of 2-benzyl-4-nitro-5-phenyl-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 XPKYCCALDHKJFI-OBTSTFSQSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-26(2)33-22-21(32-25-24(23(22)34-26)35-27(3,4)36-25)18-19(29(30)31)20(17-13-9-6-10-14-17)37-28(18)15-16-11-7-5-8-12-16/h5-14,18-25H,15H2,1-4H3/t18?,19?,20?,21?,22-,23-,24+,25+/m0/s1.

What are the key properties of 2-benzyl-4-nitro-5-phenyl-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-4-nitro-5-phenyl-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 512.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-nitro-5-phenyl-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 134925199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).