[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

C32H39N3O7SSi — CID 90878414

About [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90878414) has the molecular formula C32H39N3O7SSi and a molecular weight of 637.83 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 90878414
• Molecular Formula: C32H39N3O7SSi
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.23
• IUPAC Name: [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2N=[N+]=[N-])cc1
• InChI: InChI=1S/C32H39N3O7SSi/c1-23-17-19-24(20-18-23)43(36,37)38-21-32(28(34-35-33)27-29(42-32)41-31(5,6)40-27)22-39-44(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29H,21-22H2,1-6H3/t27-,28+,29+,32-/m1/s1
• InChIKey: VOKDWLVYSPTRDA-AAVCQDEJSA-N
• XLogP: 5.20
• TPSA: 129.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 90878414) is [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2N=[N+]=[N-])cc1.

What is the InChIKey of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is VOKDWLVYSPTRDA-AAVCQDEJSA-N. The full InChI is InChI=1S/C32H39N3O7SSi/c1-23-17-19-24(20-18-23)43(36,37)38-21-32(28(34-35-33)27-29(42-32)41-31(5,6)40-27)22-39-44(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29H,21-22H2,1-6H3/t27-,28+,29+,32-/m1/s1.

What are the key properties of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?

[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 637.83 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90878414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).