(1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione

C30H24N2O6 — CID 11113917

About (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione

(1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione (PubChem CID 11113917) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione.

Molecular Properties

• Compound Name: (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione
• PubChem CID: 11113917
• Molecular Formula: C30H24N2O6
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.16
• IUPAC Name: (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione
• SMILES: O=C1C[C@@]23Oc4nc(=O)ccn4[C@@H]2O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]3O1
• InChI: InChI=1S/C30H24N2O6/c33-24-16-17-32-27-29(38-28(32)31-24)18-25(34)37-26(29)23(36-27)19-35-30(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23,26-27H,18-19H2/t23-,26-,27-,29+/m1/s1
• InChIKey: DAULHKCINFSHMG-WXVZLDJUSA-N
• XLogP: 3.60
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione?

The IUPAC name of (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione (CID 11113917) is (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione.

What is the SMILES notation for (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione?

The canonical SMILES for (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione is O=C1C[C@@]23Oc4nc(=O)ccn4[C@@H]2O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]3O1.

What is the InChIKey of (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione?

The InChIKey is DAULHKCINFSHMG-WXVZLDJUSA-N. The full InChI is InChI=1S/C30H24N2O6/c33-24-16-17-32-27-29(38-28(32)31-24)18-25(34)37-26(29)23(36-27)19-35-30(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23,26-27H,18-19H2/t23-,26-,27-,29+/m1/s1.

What are the key properties of (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione?

(1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione has a molecular weight of 508.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione is sourced from PubChem (CID 11113917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).