(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid

C11H20O4 — CID 10889304

IUPAC(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid
SMILESCC[C@@H](O)C[C@H]1CC[C@@H]([C@H](C)C(=O)O)O1
InChIInChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9+,10-/m0/s1
InChIKeyHTCUURQJNZBKIA-JLIMGVALSA-N
MW216.28 g/mol
LogP1.42
Rot. Bonds5

About (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid

(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid (PubChem CID 10889304) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid
PubChem CID10889304
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid
SMILESCC[C@@H](O)C[C@H]1CC[C@@H]([C@H](C)C(=O)O)O1
InChIInChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9+,10-/m0/s1
InChIKeyHTCUURQJNZBKIA-JLIMGVALSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid (CID 10889304) is (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid is CC[C@@H](O)C[C@H]1CC[C@@H]([C@H](C)C(=O)O)O1.
What is the InChIKey of (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid?
The InChIKey is HTCUURQJNZBKIA-JLIMGVALSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9+,10-/m0/s1.
What are the key properties of (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid?
(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 10889304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).