[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C13H22O11S2 — CID 89495456

IUPAC[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C13H22O11S2/c1-8-11(22-9(2)14)12(23-10(3)15)24-13(8,6-20-25(4,16)17)7-21-26(5,18)19/h8,11-12H,6-7H2,1-5H3/t8-,11?,12?/m1/s1
InChIKeyVHKGXPJXFRNUDM-HUUUCTMMSA-N
MW418.44 g/mol
LogP-0.84
Rot. Bonds8

About [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 89495456) has the molecular formula C13H22O11S2 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID89495456
Molecular FormulaC13H22O11S2
Molecular Weight418.44 g/mol
Exact Mass418.06
IUPAC Name[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C13H22O11S2/c1-8-11(22-9(2)14)12(23-10(3)15)24-13(8,6-20-25(4,16)17)7-21-26(5,18)19/h8,11-12H,6-7H2,1-5H3/t8-,11?,12?/m1/s1
InChIKeyVHKGXPJXFRNUDM-HUUUCTMMSA-N
XLogP-0.84
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
CID 170387565
[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89395404
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 135014342
[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate
CID 170387641
[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 118633386
[(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,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 171121852
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 89495456) is [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CC(=O)OC1OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is VHKGXPJXFRNUDM-HUUUCTMMSA-N. The full InChI is InChI=1S/C13H22O11S2/c1-8-11(22-9(2)14)12(23-10(3)15)24-13(8,6-20-25(4,16)17)7-21-26(5,18)19/h8,11-12H,6-7H2,1-5H3/t8-,11?,12?/m1/s1.
What are the key properties of [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 418.44 g/mol, XLogP of -0.84, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 89495456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).