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

C14H19ClO9 — CID 575606

IUPAC[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1OC(CCl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H19ClO9/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-14H,5H2,1-4H3
InChIKeyNABBGXLHIWQTIZ-UHFFFAOYSA-N
MW366.75 g/mol
LogP0.31
Rot. Bonds5

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

[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate (PubChem CID 575606) has the molecular formula C14H19ClO9 and a molecular weight of 366.75 g/mol. Its IUPAC name is [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
PubChem CID575606
Molecular FormulaC14H19ClO9
Molecular Weight366.75 g/mol
Exact Mass366.07
IUPAC Name[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1OC(CCl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H19ClO9/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-14H,5H2,1-4H3
InChIKeyNABBGXLHIWQTIZ-UHFFFAOYSA-N
XLogP0.31
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 50.31
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'}

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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-(fluoromethyl)oxan-3-yl] acetate
CID 539135
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 67729122
[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
CID 59591654
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(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
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate?
The IUPAC name of [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate (CID 575606) is [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate.
What is the SMILES notation for [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate?
The canonical SMILES for [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate is CC(=O)OC1OC(CCl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate?
The InChIKey is NABBGXLHIWQTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO9/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-14H,5H2,1-4H3.
What are the key properties of [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate?
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate has a molecular weight of 366.75 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate is sourced from PubChem (CID 575606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).