ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate

C22H35N3O5Si — CID 46900162

IUPACethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate
SMILESCCOC(=O)[C@]12C=C(C(=O)N=[N+]=[N-])[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C22H35N3O5Si/c1-7-28-20(27)22-13-16(19(26)24-25-23)21(6,30-22)15-12-11-14(5)17(15)18(22)29-31(8-2,9-3)10-4/h13-15,17-18H,7-12H2,1-6H3/t14-,15-,17-,18-,21-,22-/m1/s1
InChIKeyWSIXXUXMWBLCNZ-HLEMCZNHSA-N
MW449.62 g/mol
LogP4.91
Rot. Bonds8

About ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate

ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate (PubChem CID 46900162) has the molecular formula C22H35N3O5Si and a molecular weight of 449.62 g/mol. Its IUPAC name is ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate
PubChem CID46900162
Molecular FormulaC22H35N3O5Si
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Nameethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate
SMILESCCOC(=O)[C@]12C=C(C(=O)N=[N+]=[N-])[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C22H35N3O5Si/c1-7-28-20(27)22-13-16(19(26)24-25-23)21(6,30-22)15-12-11-14(5)17(15)18(22)29-31(8-2,9-3)10-4/h13-15,17-18H,7-12H2,1-6H3/t14-,15-,17-,18-,21-,22-/m1/s1
InChIKeyWSIXXUXMWBLCNZ-HLEMCZNHSA-N
XLogP4.91
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate?
The IUPAC name of ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate (CID 46900162) is ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate?
The canonical SMILES for ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate is CCOC(=O)[C@]12C=C(C(=O)N=[N+]=[N-])[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate?
The InChIKey is WSIXXUXMWBLCNZ-HLEMCZNHSA-N. The full InChI is InChI=1S/C22H35N3O5Si/c1-7-28-20(27)22-13-16(19(26)24-25-23)21(6,30-22)15-12-11-14(5)17(15)18(22)29-31(8-2,9-3)10-4/h13-15,17-18H,7-12H2,1-6H3/t14-,15-,17-,18-,21-,22-/m1/s1.
What are the key properties of ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate?
ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate has a molecular weight of 449.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate is sourced from PubChem (CID 46900162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).