[(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate

C23H37N3O6Si — CID 11477151

IUPAC[(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2NNN(Cc3ccccc3)[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C23H37N3O6Si/c1-15(27)30-20-18(14-29-33(6,7)23(3,4)5)32-22-19(21(20)31-16(2)28)24-25-26(22)13-17-11-9-8-10-12-17/h8-12,18-22,24-25H,13-14H2,1-7H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyUNGJEBUUWLLTMC-LMYCIYFBSA-N
MW479.65 g/mol
LogP2.49
Rot. Bonds7

About [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate

[(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate (PubChem CID 11477151) has the molecular formula C23H37N3O6Si and a molecular weight of 479.65 g/mol. Its IUPAC name is [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate
PubChem CID11477151
Molecular FormulaC23H37N3O6Si
Molecular Weight479.65 g/mol
Exact Mass479.25
IUPAC Name[(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2NNN(Cc3ccccc3)[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C23H37N3O6Si/c1-15(27)30-20-18(14-29-33(6,7)23(3,4)5)32-22-19(21(20)31-16(2)28)24-25-26(22)13-17-11-9-8-10-12-17/h8-12,18-22,24-25H,13-14H2,1-7H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyUNGJEBUUWLLTMC-LMYCIYFBSA-N
XLogP2.49
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate?
The IUPAC name of [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate (CID 11477151) is [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate.
What is the SMILES notation for [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate?
The canonical SMILES for [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2NNN(Cc3ccccc3)[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate?
The InChIKey is UNGJEBUUWLLTMC-LMYCIYFBSA-N. The full InChI is InChI=1S/C23H37N3O6Si/c1-15(27)30-20-18(14-29-33(6,7)23(3,4)5)32-22-19(21(20)31-16(2)28)24-25-26(22)13-17-11-9-8-10-12-17/h8-12,18-22,24-25H,13-14H2,1-7H3/t18-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate?
[(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate has a molecular weight of 479.65 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate is sourced from PubChem (CID 11477151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).