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

C10H18O6S — CID 20771245

IUPAC2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)OC(CC(=O)O)CC(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)
InChIKeyJMHYJPCUPXILQF-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.42
Rot. Bonds4

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

2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid (PubChem CID 20771245) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
PubChem CID20771245
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)OC(CC(=O)O)CC(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)
InChIKeyJMHYJPCUPXILQF-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid (CID 20771245) is 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid is CC1(C)OC(CC(=O)O)CC(CS(C)(=O)=O)O1.
What is the InChIKey of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
The InChIKey is JMHYJPCUPXILQF-UHFFFAOYSA-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).
What are the key properties of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid?
2-[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-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 20771245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).