[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate

C9H12Cl2O5 — CID 54124418

IUPAC[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cl)[C@@H](Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C9H12Cl2O5/c1-4(12)14-3-6-8(15-5(2)13)7(10)9(11)16-6/h6-9H,3H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyNPYQOIAUCNYQCN-XAVMHZPKSA-N
MW271.10 g/mol
LogP1.05
Rot. Bonds3

About [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate (PubChem CID 54124418) has the molecular formula C9H12Cl2O5 and a molecular weight of 271.10 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
PubChem CID54124418
Molecular FormulaC9H12Cl2O5
Molecular Weight271.10 g/mol
Exact Mass270.01
IUPAC Name[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cl)[C@@H](Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C9H12Cl2O5/c1-4(12)14-3-6-8(15-5(2)13)7(10)9(11)16-6/h6-9H,3H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyNPYQOIAUCNYQCN-XAVMHZPKSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-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-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
CID 122364678
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate (CID 54124418) is [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Cl)[C@@H](Cl)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate?
The InChIKey is NPYQOIAUCNYQCN-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H12Cl2O5/c1-4(12)14-3-6-8(15-5(2)13)7(10)9(11)16-6/h6-9H,3H2,1-2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate has a molecular weight of 271.10 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 54124418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).