(Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol

C31H61N3O2Si — CID 11785971

About (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol

(Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol (PubChem CID 11785971) has the molecular formula C31H61N3O2Si and a molecular weight of 535.93 g/mol. Its IUPAC name is (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol.

Molecular Properties

• Compound Name: (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol
• PubChem CID: 11785971
• Molecular Formula: C31H61N3O2Si
• Molecular Weight: 535.93 g/mol
• Exact Mass: 535.45
• IUPAC Name: (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol
• SMILES: CCCCCCCCCC[C@H]1C[C@H]1CCCC/C=C\CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N=[N+]=[N-]
• InChI: InChI=1S/C31H61N3O2Si/c1-7-8-9-10-11-13-16-19-22-27-25-28(27)23-20-17-14-12-15-18-21-24-30(29(26-35)33-34-32)36-37(5,6)31(2,3)4/h12,15,27-30,35H,7-11,13-14,16-26H2,1-6H3/b15-12-/t27-,28+,29-,30+/m0/s1
• InChIKey: VHUHJXQJPPJJPI-KVBMNSPCSA-N
• XLogP: 10.50
• TPSA: 78.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.93
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol?

The IUPAC name of (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol (CID 11785971) is (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol.

What is the SMILES notation for (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol?

The canonical SMILES for (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol is CCCCCCCCCC[C@H]1C[C@H]1CCCC/C=C\CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N=[N+]=[N-].

What is the InChIKey of (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol?

The InChIKey is VHUHJXQJPPJJPI-KVBMNSPCSA-N. The full InChI is InChI=1S/C31H61N3O2Si/c1-7-8-9-10-11-13-16-19-22-27-25-28(27)23-20-17-14-12-15-18-21-24-30(29(26-35)33-34-32)36-37(5,6)31(2,3)4/h12,15,27-30,35H,7-11,13-14,16-26H2,1-6H3/b15-12-/t27-,28+,29-,30+/m0/s1.

What are the key properties of (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol?

(Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol has a molecular weight of 535.93 g/mol, XLogP of 10.50, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol is sourced from PubChem (CID 11785971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).