2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid

C10H18O6S — CID 59996499

IUPAC2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@@H](CC(=O)O)C[C@@H](CS(C)(=O)=O)O1
InChIInChI=1S/C10H18O6S/c1-10(2)15-7(5-9(11)12)4-8(16-10)6-17(3,13)14/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyJMHYJPCUPXILQF-SFYZADRCSA-N
MW266.31 g/mol
LogP0.42
Rot. Bonds4

About 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid

2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid (PubChem CID 59996499) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
PubChem CID59996499
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@@H](CC(=O)O)C[C@@H](CS(C)(=O)=O)O1
InChIInChI=1S/C10H18O6S/c1-10(2)15-7(5-9(11)12)4-8(16-10)6-17(3,13)14/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyJMHYJPCUPXILQF-SFYZADRCSA-N
XLogP0.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 70246562
[(4R,6S)-6-methanesulfonyloxymethyl-2,2-dimethyl-[1,3]dioxan-4-yl]-acetic acid
CID 22850992
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036962
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036964
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59036969
methyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59996497
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59996498
2-[(4R)-2,2-dimethyl-6-(sulfamoylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 122471321
ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 141432141
2-[2,2-Dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 20771242
2-[2,2-Dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771243
2-[2,2-Dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 20771244

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid (CID 59996499) is 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@@H](CC(=O)O)C[C@@H](CS(C)(=O)=O)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
The InChIKey is JMHYJPCUPXILQF-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O6S/c1-10(2)15-7(5-9(11)12)4-8(16-10)6-17(3,13)14/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid has a molecular weight of 266.31 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 59996499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).