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

C15H21BrO9 — CID 167491583

IUPAC[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CCBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21BrO9/c1-7(17)21-12-11(5-6-16)25-15(24-10(4)20)14(23-9(3)19)13(12)22-8(2)18/h11-15H,5-6H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyHVXRBWJKLOIBGO-MRLBHPIUSA-N
MW425.23 g/mol
LogP0.85
Rot. Bonds6

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

[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate (PubChem CID 167491583) has the molecular formula C15H21BrO9 and a molecular weight of 425.23 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate
PubChem CID167491583
Molecular FormulaC15H21BrO9
Molecular Weight425.23 g/mol
Exact Mass424.04
IUPAC Name[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CCBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21BrO9/c1-7(17)21-12-11(5-6-16)25-15(24-10(4)20)14(23-9(3)19)13(12)22-8(2)18/h11-15H,5-6H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyHVXRBWJKLOIBGO-MRLBHPIUSA-N
XLogP0.85
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)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

[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606
[4,5,6-triacetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 539135
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate (CID 167491583) is [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1O[C@H](CCBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate?
The InChIKey is HVXRBWJKLOIBGO-MRLBHPIUSA-N. The full InChI is InChI=1S/C15H21BrO9/c1-7(17)21-12-11(5-6-16)25-15(24-10(4)20)14(23-9(3)19)13(12)22-8(2)18/h11-15H,5-6H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate has a molecular weight of 425.23 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate is sourced from PubChem (CID 167491583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).