(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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Related Compounds

(2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100924413
(2R)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 138535006
formic acid;3,4,5-trihydroxyoxane-2-carboxylic acid
CID 175998267
3-ethyl-5-methyloxan-4-ol
CID 59103761
(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
CID 89099181
(2S,3S)-3-aminooxetane-2-carboxylic acid
CID 55273860
4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 58899199
(3S,3aS,6S,6aS)-3-ethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 167164365
(3S,3aR,6R,6aR)-3-ethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 167164360
(3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid
CID 89316064
N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427373
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-carboxylic acid
CID 119031456

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).