[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate

C16H21Cl3O10 — CID 14802449

IUPAC[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCC(Cl)(Cl)Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H21Cl3O10/c1-7(20)24-5-11-12(26-8(2)21)13(27-9(3)22)14(28-10(4)23)15(29-11)25-6-16(17,18)19/h11-15H,5-6H2,1-4H3
InChIKeyZPOUBPQPUBJOON-UHFFFAOYSA-N
MW479.69 g/mol
LogP1.46
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate (PubChem CID 14802449) has the molecular formula C16H21Cl3O10 and a molecular weight of 479.69 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
PubChem CID14802449
Molecular FormulaC16H21Cl3O10
Molecular Weight479.69 g/mol
Exact Mass478.02
IUPAC Name[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCC(Cl)(Cl)Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H21Cl3O10/c1-7(20)24-5-11-12(26-8(2)21)13(27-9(3)22)14(28-10(4)23)15(29-11)25-6-16(17,18)19/h11-15H,5-6H2,1-4H3
InChIKeyZPOUBPQPUBJOON-UHFFFAOYSA-N
XLogP1.46
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(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
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate (CID 14802449) is [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCC(Cl)(Cl)Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate?
The InChIKey is ZPOUBPQPUBJOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3O10/c1-7(20)24-5-11-12(26-8(2)21)13(27-9(3)22)14(28-10(4)23)15(29-11)25-6-16(17,18)19/h11-15H,5-6H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate has a molecular weight of 479.69 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14802449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).