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

C20H23N3O8 — CID 7784701

IUPAC[(2R,3R,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-AQNXPRMDSA-N
MW433.42 g/mol
LogP1.30
Rot. Bonds9

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

[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate (PubChem CID 7784701) has the molecular formula C20H23N3O8 and a molecular weight of 433.42 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
PubChem CID7784701
Molecular FormulaC20H23N3O8
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name[(2R,3R,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-AQNXPRMDSA-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

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91725286
[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate
CID 99678986
4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid
CID 91445924
[2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate
CID 3707449
[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
CID 600107
[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
CID 10973230
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
CID 27059695
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579900
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579899
diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate
CID 15690774
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
The IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate (CID 7784701) is [(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
The canonical SMILES for [(2R,3R,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,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
The InChIKey is FAVCUUQOZGVLMI-AQNXPRMDSA-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,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate?
[(2R,3R,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,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate is sourced from PubChem (CID 7784701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).