[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate

C19H29N3O7 — CID 175676775

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCCCCCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nn1
InChIInChI=1S/C19H29N3O7/c1-5-6-7-8-9-15-10-22(21-20-15)19-18(28-14(4)25)17(27-13(3)24)16(29-19)11-26-12(2)23/h10,16-19H,5-9,11H2,1-4H3/t16-,17-,18-,19-/m1/s1
InChIKeyBOOQYPAVWFXKCM-NCXUSEDFSA-N
MW411.46 g/mol
LogP1.72
Rot. Bonds10

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 175676775) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID175676775
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCCCCCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nn1
InChIInChI=1S/C19H29N3O7/c1-5-6-7-8-9-15-10-22(21-20-15)19-18(28-14(4)25)17(27-13(3)24)16(29-19)11-26-12(2)23/h10,16-19H,5-9,11H2,1-4H3/t16-,17-,18-,19-/m1/s1
InChIKeyBOOQYPAVWFXKCM-NCXUSEDFSA-N
XLogP1.72
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102170171
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 71513478
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102102102
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-bromophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 177437028
ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate
CID 102222043
tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate
CID 72702651
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 177482734
tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate
CID 72702274
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate (CID 175676775) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate is CCCCCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nn1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is BOOQYPAVWFXKCM-NCXUSEDFSA-N. The full InChI is InChI=1S/C19H29N3O7/c1-5-6-7-8-9-15-10-22(21-20-15)19-18(28-14(4)25)17(27-13(3)24)16(29-19)11-26-12(2)23/h10,16-19H,5-9,11H2,1-4H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 411.46 g/mol, XLogP of 1.72, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 175676775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).