(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid

C7H12O3 — CID 167212473

IUPAC(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](C(=O)O)C[C@@H]1C
InChIInChI=1S/C7H12O3/c1-4-3-6(7(8)9)10-5(4)2/h4-6H,3H2,1-2H3,(H,8,9)/t4-,5-,6+/m0/s1
InChIKeyRZZCANWDLQTAIY-HCWXCVPCSA-N
MW144.17 g/mol
LogP0.88
Rot. Bonds1

About (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid

(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid (PubChem CID 167212473) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid
PubChem CID167212473
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](C(=O)O)C[C@@H]1C
InChIInChI=1S/C7H12O3/c1-4-3-6(7(8)9)10-5(4)2/h4-6H,3H2,1-2H3,(H,8,9)/t4-,5-,6+/m0/s1
InChIKeyRZZCANWDLQTAIY-HCWXCVPCSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid?
The IUPAC name of (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid (CID 167212473) is (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid is C[C@@H]1O[C@@H](C(=O)O)C[C@@H]1C.
What is the InChIKey of (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid?
The InChIKey is RZZCANWDLQTAIY-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-3-6(7(8)9)10-5(4)2/h4-6H,3H2,1-2H3,(H,8,9)/t4-,5-,6+/m0/s1.
What are the key properties of (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid?
(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid is sourced from PubChem (CID 167212473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).