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

C10H18O7S — CID 22850992

IUPAC2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](COS(C)(=O)=O)C[C@H](CC(=O)O)O1
InChIInChI=1S/C10H18O7S/c1-10(2)16-7(5-9(11)12)4-8(17-10)6-15-18(3,13)14/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyUZDBNVGMWJFIJM-SFYZADRCSA-N
MW282.31 g/mol
LogP0.35
Rot. Bonds5

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

2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid (PubChem CID 22850992) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid
PubChem CID22850992
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](COS(C)(=O)=O)C[C@H](CC(=O)O)O1
InChIInChI=1S/C10H18O7S/c1-10(2)16-7(5-9(11)12)4-8(17-10)6-15-18(3,13)14/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyUZDBNVGMWJFIJM-SFYZADRCSA-N
XLogP0.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid (CID 22850992) is 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](COS(C)(=O)=O)C[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid?
The InChIKey is UZDBNVGMWJFIJM-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O7S/c1-10(2)16-7(5-9(11)12)4-8(17-10)6-15-18(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-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid has a molecular weight of 282.31 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 22850992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).