(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid

C9H14O6 — CID 177185446

IUPAC(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)C(=O)OC[C@H]1OC[C@H](C(=O)O)O1
InChIInChI=1S/C9H14O6/c1-5(2)9(12)14-4-7-13-3-6(15-7)8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyOQXLJKYJIIYOCW-RQJHMYQMSA-N
MW218.20 g/mol
LogP0.01
Rot. Bonds4

About (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid

(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 177185446) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID177185446
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)C(=O)OC[C@H]1OC[C@H](C(=O)O)O1
InChIInChI=1S/C9H14O6/c1-5(2)9(12)14-4-7-13-3-6(15-7)8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyOQXLJKYJIIYOCW-RQJHMYQMSA-N
XLogP0.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid
CID 115094695
[(2R,4R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate
CID 91073581
(2S,4R)-2-(hydroxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185447
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate
CID 159016308
2-[(2-hydroxyphenyl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094671
[2-(oxiran-2-ylmethoxy)-2-oxoethyl] 2-methylpropanoate
CID 134285618
CID 158871362
CID 158871362
(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
CID 91069954
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
cyclopentylmethyl 2-methylpropanoate
CID 21063892

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid (CID 177185446) is (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid is CC(C)C(=O)OC[C@H]1OC[C@H](C(=O)O)O1.
What is the InChIKey of (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is OQXLJKYJIIYOCW-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(2)9(12)14-4-7-13-3-6(15-7)8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid?
(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 177185446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).