(1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C26H22N2O5S — CID 12982608

About (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

(1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 12982608) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

• Compound Name: (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• PubChem CID: 12982608
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• SMILES: C[C@H]1[C@@H](c2ccccc2)O[C@]23O[C@@H](c4cccc([N+](=O)[O-])c4)[C@H](C(=O)N12)[C@H](c1ccccc1)S3
• InChI: InChI=1S/C26H22N2O5S/c1-16-22(17-9-4-2-5-10-17)32-26-27(16)25(29)21(24(34-26)18-11-6-3-7-12-18)23(33-26)19-13-8-14-20(15-19)28(30)31/h2-16,21-24H,1H3/t16-,21-,22-,23-,24-,26-/m0/s1
• InChIKey: QVLLGNIRUWQXGM-VESCSPDJSA-N
• XLogP: 5.37
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The IUPAC name of (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 12982608) is (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

What is the SMILES notation for (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The canonical SMILES for (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is C[C@H]1[C@@H](c2ccccc2)O[C@]23O[C@@H](c4cccc([N+](=O)[O-])c4)[C@H](C(=O)N12)[C@H](c1ccccc1)S3.

What is the InChIKey of (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The InChIKey is QVLLGNIRUWQXGM-VESCSPDJSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-16-22(17-9-4-2-5-10-17)32-26-27(16)25(29)21(24(34-26)18-11-6-3-7-12-18)23(33-26)19-13-8-14-20(15-19)28(30)31/h2-16,21-24H,1H3/t16-,21-,22-,23-,24-,26-/m0/s1.

What are the key properties of (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

(1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 474.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 12982608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).