[2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

C33H43N5O12S — CID 160818371

About [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

[2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (PubChem CID 160818371) has the molecular formula C33H43N5O12S and a molecular weight of 733.80 g/mol. Its IUPAC name is [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.

Molecular Properties

• Compound Name: [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
• PubChem CID: 160818371
• Molecular Formula: C33H43N5O12S
• Molecular Weight: 733.80 g/mol
• Exact Mass: 733.26
• IUPAC Name: [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
• SMILES: CC1(C)O[C@H]2O[C@H]3[C@@H]([C@H]2O1)N(C(=O)OCc1ccccc1)C[C@H]3N.Cc1ccc(S(=O)(=O)OCC(O)C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1
• InChI: InChI=1S/C17H22N2O5.C16H21N3O7S/c1-17(2)23-14-12-13(22-15(14)24-17)11(18)8-19(12)16(20)21-9-10-6-4-3-5-7-10;1-9-4-6-10(7-5-9)27(21,22)23-8-11(20)13-12(18-19-17)14-15(24-13)26-16(2,3)25-14/h3-7,11-15H,8-9,18H2,1-2H3;4-7,11-15,20H,8H2,1-3H3/t11-,12+,13-,14-,15-;11?,12-,13?,14+,15+/m10/s1
• InChIKey: SFFCOSIPCQHJST-SBJBNLAOSA-N
• XLogP: 2.83
• TPSA: 223.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.80
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?

The IUPAC name of [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (CID 160818371) is [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.

What is the SMILES notation for [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?

The canonical SMILES for [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is CC1(C)O[C@H]2O[C@H]3[C@@H]([C@H]2O1)N(C(=O)OCc1ccccc1)C[C@H]3N.Cc1ccc(S(=O)(=O)OCC(O)C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1.

What is the InChIKey of [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?

The InChIKey is SFFCOSIPCQHJST-SBJBNLAOSA-N. The full InChI is InChI=1S/C17H22N2O5.C16H21N3O7S/c1-17(2)23-14-12-13(22-15(14)24-17)11(18)8-19(12)16(20)21-9-10-6-4-3-5-7-10;1-9-4-6-10(7-5-9)27(21,22)23-8-11(20)13-12(18-19-17)14-15(24-13)26-16(2,3)25-14/h3-7,11-15H,8-9,18H2,1-2H3;4-7,11-15,20H,8H2,1-3H3/t11-,12+,13-,14-,15-;11?,12-,13?,14+,15+/m10/s1.

What are the key properties of [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?

[2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate has a molecular weight of 733.80 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3aR,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate;benzyl (1S,2R,6R,8R,9R)-9-amino-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is sourced from PubChem (CID 160818371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).