[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate

C17H23N3O10 — CID 164626281

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(CO)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H23N3O10/c1-8(22)26-7-13-14(27-9(2)23)15(28-10(3)24)16(29-11(4)25)17(30-13)20-5-12(6-21)18-19-20/h5,13-17,21H,6-7H2,1-4H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyGYTPNSFYZQLGDV-DRRXZNNHSA-N
MW429.38 g/mol
LogP-0.97
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 164626281) has the molecular formula C17H23N3O10 and a molecular weight of 429.38 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID164626281
Molecular FormulaC17H23N3O10
Molecular Weight429.38 g/mol
Exact Mass429.14
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(CO)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H23N3O10/c1-8(22)26-7-13-14(27-9(2)23)15(28-10(3)24)16(29-11(4)25)17(30-13)20-5-12(6-21)18-19-20/h5,13-17,21H,6-7H2,1-4H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyGYTPNSFYZQLGDV-DRRXZNNHSA-N
XLogP-0.97
TPSA165.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 164626281) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(CO)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is GYTPNSFYZQLGDV-DRRXZNNHSA-N. The full InChI is InChI=1S/C17H23N3O10/c1-8(22)26-7-13-14(27-9(2)23)15(28-10(3)24)16(29-11(4)25)17(30-13)20-5-12(6-21)18-19-20/h5,13-17,21H,6-7H2,1-4H3/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 429.38 g/mol, XLogP of -0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 164626281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).