4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid

C11H20O5 — CID 129219743

IUPAC4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid
SMILESCCC(CCC(=O)O)[C@H]1[C@@H](O)CO[C@@H]1CO
InChIInChI=1S/C11H20O5/c1-2-7(3-4-10(14)15)11-8(13)6-16-9(11)5-12/h7-9,11-13H,2-6H2,1H3,(H,14,15)/t7?,8-,9+,11-/m0/s1
InChIKeyAQEQAOUECLIDGO-GCLMCXFESA-N
MW232.28 g/mol
LogP0.25
Rot. Bonds6

About 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid

4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid (PubChem CID 129219743) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid.

Molecular Properties

Compound Name4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid
PubChem CID129219743
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid
SMILESCCC(CCC(=O)O)[C@H]1[C@@H](O)CO[C@@H]1CO
InChIInChI=1S/C11H20O5/c1-2-7(3-4-10(14)15)11-8(13)6-16-9(11)5-12/h7-9,11-13H,2-6H2,1H3,(H,14,15)/t7?,8-,9+,11-/m0/s1
InChIKeyAQEQAOUECLIDGO-GCLMCXFESA-N
XLogP0.25
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid?
The IUPAC name of 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid (CID 129219743) is 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid.
What is the SMILES notation for 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid?
The canonical SMILES for 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid is CCC(CCC(=O)O)[C@H]1[C@@H](O)CO[C@@H]1CO.
What is the InChIKey of 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid?
The InChIKey is AQEQAOUECLIDGO-GCLMCXFESA-N. The full InChI is InChI=1S/C11H20O5/c1-2-7(3-4-10(14)15)11-8(13)6-16-9(11)5-12/h7-9,11-13H,2-6H2,1H3,(H,14,15)/t7?,8-,9+,11-/m0/s1.
What are the key properties of 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid?
4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hexanoic acid is sourced from PubChem (CID 129219743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).