(2S,6R)-2,6-dimethyloxane-4-carboxylic acid

C8H14O3 — CID 59201431

IUPAC(2S,6R)-2,6-dimethyloxane-4-carboxylic acid
SMILESC[C@@H]1CC(C(=O)O)C[C@H](C)O1
InChIInChI=1S/C8H14O3/c1-5-3-7(8(9)10)4-6(2)11-5/h5-7H,3-4H2,1-2H3,(H,9,10)/t5-,6+,7?
InChIKeyPMKAHDGEZAFUAW-MEKDEQNOSA-N
MW158.20 g/mol
LogP1.27
Rot. Bonds1

About (2S,6R)-2,6-dimethyloxane-4-carboxylic acid

(2S,6R)-2,6-dimethyloxane-4-carboxylic acid (PubChem CID 59201431) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyloxane-4-carboxylic acid
PubChem CID59201431
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(2S,6R)-2,6-dimethyloxane-4-carboxylic acid
SMILESC[C@@H]1CC(C(=O)O)C[C@H](C)O1
InChIInChI=1S/C8H14O3/c1-5-3-7(8(9)10)4-6(2)11-5/h5-7H,3-4H2,1-2H3,(H,9,10)/t5-,6+,7?
InChIKeyPMKAHDGEZAFUAW-MEKDEQNOSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyloxane-4-carboxylic acid?
The IUPAC name of (2S,6R)-2,6-dimethyloxane-4-carboxylic acid (CID 59201431) is (2S,6R)-2,6-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for (2S,6R)-2,6-dimethyloxane-4-carboxylic acid?
The canonical SMILES for (2S,6R)-2,6-dimethyloxane-4-carboxylic acid is C[C@@H]1CC(C(=O)O)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-2,6-dimethyloxane-4-carboxylic acid?
The InChIKey is PMKAHDGEZAFUAW-MEKDEQNOSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-3-7(8(9)10)4-6(2)11-5/h5-7H,3-4H2,1-2H3,(H,9,10)/t5-,6+,7?.
What are the key properties of (2S,6R)-2,6-dimethyloxane-4-carboxylic acid?
(2S,6R)-2,6-dimethyloxane-4-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 59201431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).