[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate

C21H24FN3O8 — CID 25012614

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H24FN3O8/c1-12(26)31-18-11-30-21(20(33-14(3)28)19(18)32-13(2)27)25-8-17(23-24-25)10-29-9-15-4-6-16(22)7-5-15/h4-8,18-21H,9-11H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyZFTHRUBCLYCYAJ-PLACYPQZSA-N
MW465.43 g/mol
LogP1.46
Rot. Bonds8

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate (PubChem CID 25012614) has the molecular formula C21H24FN3O8 and a molecular weight of 465.43 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate
PubChem CID25012614
Molecular FormulaC21H24FN3O8
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H24FN3O8/c1-12(26)31-18-11-30-21(20(33-14(3)28)19(18)32-13(2)27)25-8-17(23-24-25)10-29-9-15-4-6-16(22)7-5-15/h4-8,18-21H,9-11H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyZFTHRUBCLYCYAJ-PLACYPQZSA-N
XLogP1.46
TPSA128.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] 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

[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate
CID 59360683
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate
CID 25012129
[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate
CID 59360706
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate
CID 141443984
2-[4-(phenylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 59360693
(2S,3R,4S,5R)-2-[4-(phenylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 25011962
[(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,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
benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate
CID 71725747
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
[(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
CID 71681811
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate (CID 25012614) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COCc2ccc(F)cc2)nn1.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is ZFTHRUBCLYCYAJ-PLACYPQZSA-N. The full InChI is InChI=1S/C21H24FN3O8/c1-12(26)31-18-11-30-21(20(33-14(3)28)19(18)32-13(2)27)25-8-17(23-24-25)10-29-9-15-4-6-16(22)7-5-15/h4-8,18-21H,9-11H2,1-3H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 465.43 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 25012614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).