[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C12H18O10S — CID 135014342

IUPAC[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1OC(COS(C)(=O)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H18O10S/c1-6(13)19-10-9(5-18-23(4,16)17)22-12(21-8(3)15)11(10)20-7(2)14/h9-12H,5H2,1-4H3
InChIKeyNYTDHQYAUPGMMY-UHFFFAOYSA-N
MW354.33 g/mol
LogP-0.89
Rot. Bonds6

About [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 135014342) has the molecular formula C12H18O10S and a molecular weight of 354.33 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID135014342
Molecular FormulaC12H18O10S
Molecular Weight354.33 g/mol
Exact Mass354.06
IUPAC Name[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1OC(COS(C)(=O)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H18O10S/c1-6(13)19-10-9(5-18-23(4,16)17)22-12(21-8(3)15)11(10)20-7(2)14/h9-12H,5H2,1-4H3
InChIKeyNYTDHQYAUPGMMY-UHFFFAOYSA-N
XLogP-0.89
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 139063557
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate
CID 11102017
[(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
[(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)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(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,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 135014342) is [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CC(=O)OC1OC(COS(C)(=O)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is NYTDHQYAUPGMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O10S/c1-6(13)19-10-9(5-18-23(4,16)17)22-12(21-8(3)15)11(10)20-7(2)14/h9-12H,5H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 354.33 g/mol, XLogP of -0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 135014342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).