(2S)-2-hydroxy-2-(oxan-4-yl)acetic acid

C7H12O4 — CID 94422865

IUPAC(2S)-2-hydroxy-2-(oxan-4-yl)acetic acid
SMILESO=C(O)[C@@H](O)C1CCOCC1
InChIInChI=1S/C7H12O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10)/t6-/m0/s1
InChIKeyUWIRTUFUYGPILS-LURJTMIESA-N
MW160.17 g/mol
LogP-0.14
Rot. Bonds2

About (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid

(2S)-2-hydroxy-2-(oxan-4-yl)acetic acid (PubChem CID 94422865) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(oxan-4-yl)acetic acid
PubChem CID94422865
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2S)-2-hydroxy-2-(oxan-4-yl)acetic acid
SMILESO=C(O)[C@@H](O)C1CCOCC1
InChIInChI=1S/C7H12O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10)/t6-/m0/s1
InChIKeyUWIRTUFUYGPILS-LURJTMIESA-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)-2-hydroxy-2-(oxan-4-yl)acetic acid?
The IUPAC name of (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid (CID 94422865) is (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid?
The canonical SMILES for (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid is O=C(O)[C@@H](O)C1CCOCC1.
What is the InChIKey of (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid?
The InChIKey is UWIRTUFUYGPILS-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-(oxan-4-yl)acetic acid?
(2S)-2-hydroxy-2-(oxan-4-yl)acetic 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)-2-hydroxy-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 94422865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).