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

C31H24N2O5S — CID 177456862

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

(1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 177456862) has the molecular formula C31H24N2O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

• Compound Name: (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• PubChem CID: 177456862
• Molecular Formula: C31H24N2O5S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.14
• IUPAC Name: (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• SMILES: O=C1[C@@H]2[C@H](c3ccccc3)S[C@@]3(O[C@H](c4ccccc4)CN13)O[C@]2(c1ccccc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H24N2O5S/c34-29-27-28(22-12-6-2-7-13-22)39-31(32(29)20-26(37-31)21-10-4-1-5-11-21)38-30(27,23-14-8-3-9-15-23)24-16-18-25(19-17-24)33(35)36/h1-19,26-28H,20H2/t26-,27-,28-,30+,31-/m0/s1
• InChIKey: RWBMLFAILXILGI-RJMJGXNGSA-N
• XLogP: 6.18
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	6.18
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 (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The IUPAC name of (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 177456862) is (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

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

The canonical SMILES for (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is O=C1[C@@H]2[C@H](c3ccccc3)S[C@@]3(O[C@H](c4ccccc4)CN13)O[C@]2(c1ccccc1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RWBMLFAILXILGI-RJMJGXNGSA-N. The full InChI is InChI=1S/C31H24N2O5S/c34-29-27-28(22-12-6-2-7-13-22)39-31(32(29)20-26(37-31)21-10-4-1-5-11-21)38-30(27,23-14-8-3-9-15-23)24-16-18-25(19-17-24)33(35)36/h1-19,26-28H,20H2/t26-,27-,28-,30+,31-/m0/s1.

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

(1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 536.61 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 177456862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).