(2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid

C6H10O4 — CID 131575081

IUPAC(2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid
SMILESC[C@@H]1OCCO[C@@H]1C(=O)O
InChIInChI=1S/C6H10O4/c1-4-5(6(7)8)10-3-2-9-4/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1
InChIKeyORABVXWUIHLPPW-WHFBIAKZSA-N
MW146.14 g/mol
LogP-0.13
Rot. Bonds1

About (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid

(2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid (PubChem CID 131575081) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid
PubChem CID131575081
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid
SMILESC[C@@H]1OCCO[C@@H]1C(=O)O
InChIInChI=1S/C6H10O4/c1-4-5(6(7)8)10-3-2-9-4/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1
InChIKeyORABVXWUIHLPPW-WHFBIAKZSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid (CID 131575081) is (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid is C[C@@H]1OCCO[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid?
The InChIKey is ORABVXWUIHLPPW-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10O4/c1-4-5(6(7)8)10-3-2-9-4/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid?
(2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid has a molecular weight of 146.14 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 131575081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).