(2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid

C7H10O4 — CID 102021603

IUPAC(2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid
SMILESC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(6(8)9)4(2)11-7(3)10/h3-5H,1-2H3,(H,8,9)/t3-,4+,5-/m1/s1
InChIKeyLGLJEWALBGALSD-MROZADKFSA-N
MW158.15 g/mol
LogP0.27
Rot. Bonds1

About (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid

(2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid (PubChem CID 102021603) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid
PubChem CID102021603
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid
SMILESC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(6(8)9)4(2)11-7(3)10/h3-5H,1-2H3,(H,8,9)/t3-,4+,5-/m1/s1
InChIKeyLGLJEWALBGALSD-MROZADKFSA-N
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid (CID 102021603) is (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid is C[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is LGLJEWALBGALSD-MROZADKFSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-5(6(8)9)4(2)11-7(3)10/h3-5H,1-2H3,(H,8,9)/t3-,4+,5-/m1/s1.
What are the key properties of (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid?
(2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102021603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).