[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

C44H50N4O15Si — CID 89084276

About [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 89084276) has the molecular formula C44H50N4O15Si and a molecular weight of 902.98 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 89084276
• Molecular Formula: C44H50N4O15Si
• Molecular Weight: 902.98 g/mol
• Exact Mass: 902.30
• IUPAC Name: [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](O[C@@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](N=[N+]=[N-])C(N3C(=O)c4ccccc4C3=O)[C@H]2O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C44H50N4O15Si/c1-24(49)56-22-32-37(58-25(2)50)38(59-26(3)51)39(60-27(4)52)43(62-32)63-36-33(23-57-64(44(5,6)7,28-16-10-8-11-17-28)29-18-12-9-13-19-29)61-40(46-47-45)34(35(36)53)48-41(54)30-20-14-15-21-31(30)42(48)55/h8-21,32-40,43,53H,22-23H2,1-7H3/t32?,33?,34?,35-,36-,37+,38+,39?,40-,43+/m1/s1
• InChIKey: FVCSMEMIPRURRP-SUCOBOTKSA-N
• XLogP: 3.09
• TPSA: 248.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.98
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 89084276) is [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](N=[N+]=[N-])C(N3C(=O)c4ccccc4C3=O)[C@H]2O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is FVCSMEMIPRURRP-SUCOBOTKSA-N. The full InChI is InChI=1S/C44H50N4O15Si/c1-24(49)56-22-32-37(58-25(2)50)38(59-26(3)51)39(60-27(4)52)43(62-32)63-36-33(23-57-64(44(5,6)7,28-16-10-8-11-17-28)29-18-12-9-13-19-29)61-40(46-47-45)34(35(36)53)48-41(54)30-20-14-15-21-31(30)42(48)55/h8-21,32-40,43,53H,22-23H2,1-7H3/t32?,33?,34?,35-,36-,37+,38+,39?,40-,43+/m1/s1.

What are the key properties of [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 902.98 g/mol, XLogP of 3.09, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 89084276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).