1-[(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]ethyl methanesulfonate

C27H37N3O7SSi — CID 154620975

About 1-[(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]ethyl methanesulfonate

1-[(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]ethyl methanesulfonate (PubChem CID 154620975) has the molecular formula C27H37N3O7SSi and a molecular weight of 575.76 g/mol. Its IUPAC name is 1-[(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]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 1-[(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]ethyl methanesulfonate
• PubChem CID: 154620975
• Molecular Formula: C27H37N3O7SSi
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1-[(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]ethyl methanesulfonate
• SMILES: CC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C27H37N3O7SSi/c1-19(37-38(7,31)32)27(23(29-30-28)22-24(36-27)35-26(5,6)34-22)18-33-39(25(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,19,22-24H,18H2,1-7H3/t19?,22-,23+,24+,27+/m1/s1
• InChIKey: LEAHSGBRUXNLEX-MDYKFODSSA-N
• XLogP: 3.85
• TPSA: 129.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	3.85
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 1-[(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]ethyl methanesulfonate?

The IUPAC name of 1-[(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]ethyl methanesulfonate (CID 154620975) is 1-[(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]ethyl methanesulfonate.

What is the SMILES notation for 1-[(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]ethyl methanesulfonate?

The canonical SMILES for 1-[(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]ethyl methanesulfonate is CC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].

What is the InChIKey of 1-[(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]ethyl methanesulfonate?

The InChIKey is LEAHSGBRUXNLEX-MDYKFODSSA-N. The full InChI is InChI=1S/C27H37N3O7SSi/c1-19(37-38(7,31)32)27(23(29-30-28)22-24(36-27)35-26(5,6)34-22)18-33-39(25(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,19,22-24H,18H2,1-7H3/t19?,22-,23+,24+,27+/m1/s1.

What are the key properties of 1-[(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]ethyl methanesulfonate?

1-[(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]ethyl methanesulfonate has a molecular weight of 575.76 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]ethyl methanesulfonate is sourced from PubChem (CID 154620975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).