[(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate

C20H23N3O8 — CID 7784703

IUPAC[(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H23N3O8/c1-12(24)28-11-18(29-13(2)25)20(31-15(4)27)19(30-14(3)26)17-10-21-23(22-17)16-8-6-5-7-9-16/h5-10,18-20H,11H2,1-4H3/t18-,19-,20-/m1/s1
InChIKeyFAVCUUQOZGVLMI-VAMGGRTRSA-N
MW433.42 g/mol
LogP1.30
Rot. Bonds9

About [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate

[(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate (PubChem CID 7784703) has the molecular formula C20H23N3O8 and a molecular weight of 433.42 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
PubChem CID7784703
Molecular FormulaC20H23N3O8
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name[(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H23N3O8/c1-12(24)28-11-18(29-13(2)25)20(31-15(4)27)19(30-14(3)26)17-10-21-23(22-17)16-8-6-5-7-9-16/h5-10,18-20H,11H2,1-4H3/t18-,19-,20-/m1/s1
InChIKeyFAVCUUQOZGVLMI-VAMGGRTRSA-N
XLogP1.30
TPSA135.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2-Phenyl-1,2,3-triazol-4-yl)methyl acetate
CID 697583
(2-Phenyltriazol-4-yl)methyl decanoate
CID 145956134
4-[2,2-Dimethyl-5-(oxiran-2-yl)-1,3-dioxolan-4-yl]-2-phenyl-triazole
CID 472887
[2-(4-Fluorophenyl)triazol-4-yl]methyl acetate
CID 167327940
[(2R,3R)-2,3-diacetyloxy-3-(2-phenyltriazol-4-yl)propyl] acetate
CID 244841
2-(Hydroxymethyl)-5-(2-phenyltriazol-4-yl)oxolane-3,4-diol
CID 336717
2,3-Bis(acetyloxy)-1-[(acetyloxy)methyl]-3-(2-phenyl-2H-1,2,3-triazol-4-yl)propyl acetate
CID 347318
[3,4,5-Triacetyloxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate
CID 347323
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2S,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784702
(2R,3S,4S,5R)-2-(2-phenyltriazol-4-yl)oxane-3,4,5-triol
CID 11482794
(2R,3S,4R,5R)-2-(2-phenyltriazol-4-yl)oxane-3,4,5-triol
CID 90960948

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate (CID 7784703) is [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
The InChIKey is FAVCUUQOZGVLMI-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H23N3O8/c1-12(24)28-11-18(29-13(2)25)20(31-15(4)27)19(30-14(3)26)17-10-21-23(22-17)16-8-6-5-7-9-16/h5-10,18-20H,11H2,1-4H3/t18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
[(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate has a molecular weight of 433.42 g/mol, XLogP of 1.30, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate is sourced from PubChem (CID 7784703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).