[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate

C31H41N3O7Si — CID 10698748

About [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate

[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate (PubChem CID 10698748) has the molecular formula C31H41N3O7Si and a molecular weight of 595.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate
• PubChem CID: 10698748
• Molecular Formula: C31H41N3O7Si
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.27
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate
• SMILES: C=CCCCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C31H41N3O7Si/c1-7-8-15-20-37-30-25(33-34-32)27(41-29(36)23-18-13-10-14-19-23)26(40-28(35)22-16-11-9-12-17-22)24(39-30)21-38-42(5,6)31(2,3)4/h7,9-14,16-19,24-27,30H,1,8,15,20-21H2,2-6H3/t24-,25-,26-,27-,30-/m1/s1
• InChIKey: IXXIJEIYPZXUGT-ASQLHGERSA-N
• XLogP: 6.85
• TPSA: 129.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	6.85
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': '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 [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate (CID 10698748) is [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate is C=CCCCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate?

The InChIKey is IXXIJEIYPZXUGT-ASQLHGERSA-N. The full InChI is InChI=1S/C31H41N3O7Si/c1-7-8-15-20-37-30-25(33-34-32)27(41-29(36)23-18-13-10-14-19-23)26(40-28(35)22-16-11-9-12-17-22)24(39-30)21-38-42(5,6)31(2,3)4/h7,9-14,16-19,24-27,30H,1,8,15,20-21H2,2-6H3/t24-,25-,26-,27-,30-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate?

[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate has a molecular weight of 595.77 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 10698748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).