tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

C23H40N4O10 — CID 118520805

About tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (PubChem CID 118520805) has the molecular formula C23H40N4O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
• PubChem CID: 118520805
• Molecular Formula: C23H40N4O10
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.27
• IUPAC Name: tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCN=[N+]=[N-])(O2)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C23H40N4O10/c1-21(2,3)37-20(28)26-16-17-18(35-22(4,5)34-17)23(15-33-19(16)36-23)14-32-13-12-31-11-10-30-9-8-29-7-6-25-27-24/h16-19H,6-15H2,1-5H3,(H,26,28)/t16-,17-,18-,19+,23+/m1/s1
• InChIKey: XHQSHMNWQDYOCV-CAPQDWSZSA-N
• XLogP: 1.90
• TPSA: 160.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (CID 118520805) is tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCN=[N+]=[N-])(O2)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

The InChIKey is XHQSHMNWQDYOCV-CAPQDWSZSA-N. The full InChI is InChI=1S/C23H40N4O10/c1-21(2,3)37-20(28)26-16-17-18(35-22(4,5)34-17)23(15-33-19(16)36-23)14-32-13-12-31-11-10-30-9-8-29-7-6-25-27-24/h16-19H,6-15H2,1-5H3,(H,26,28)/t16-,17-,18-,19+,23+/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate has a molecular weight of 532.59 g/mol, XLogP of 1.90, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is sourced from PubChem (CID 118520805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).