(2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid

C7H12O4 — CID 126611673

IUPAC(2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid
SMILESCC[C@H]1CO[C@H](C(=O)O)[C@@H]1O
InChIInChI=1S/C7H12O4/c1-2-4-3-11-6(5(4)8)7(9)10/h4-6,8H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1
InChIKeyCHMYGVJGYJWOIS-JKUQZMGJSA-N
MW160.17 g/mol
LogP-0.14
Rot. Bonds2

About (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid

(2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid (PubChem CID 126611673) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid
PubChem CID126611673
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid
SMILESCC[C@H]1CO[C@H](C(=O)O)[C@@H]1O
InChIInChI=1S/C7H12O4/c1-2-4-3-11-6(5(4)8)7(9)10/h4-6,8H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1
InChIKeyCHMYGVJGYJWOIS-JKUQZMGJSA-N
XLogP-0.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid (CID 126611673) is (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid is CC[C@H]1CO[C@H](C(=O)O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid?
The InChIKey is CHMYGVJGYJWOIS-JKUQZMGJSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-4-3-11-6(5(4)8)7(9)10/h4-6,8H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1.
What are the key properties of (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid?
(2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid has a molecular weight of 160.17 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 126611673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).