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

C22H25N3O9 — CID 102522941

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H25N3O9/c1-12(26)30-11-18-19(31-13(2)27)20(32-14(3)28)21(33-15(4)29)22(34-18)25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,18-22H,11H2,1-4H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyYFGQIEGRPYIAKG-VEIQOZLZSA-N
MW475.45 g/mol
LogP1.20
Rot. Bonds7

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 102522941) has the molecular formula C22H25N3O9 and a molecular weight of 475.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
PubChem CID102522941
Molecular FormulaC22H25N3O9
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H25N3O9/c1-12(26)30-11-18-19(31-13(2)27)20(32-14(3)28)21(33-15(4)29)22(34-18)25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,18-22H,11H2,1-4H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyYFGQIEGRPYIAKG-VEIQOZLZSA-N
XLogP1.20
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate (CID 102522941) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is YFGQIEGRPYIAKG-VEIQOZLZSA-N. The full InChI is InChI=1S/C22H25N3O9/c1-12(26)30-11-18-19(31-13(2)27)20(32-14(3)28)21(33-15(4)29)22(34-18)25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,18-22H,11H2,1-4H3/t18-,19-,20+,21-,22?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 475.45 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102522941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).