(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid

C8H12O6 — CID 150789259

IUPAC(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid
SMILESCC(=O)OC[C@@H](O)CC(=O)CC(=O)O
InChIInChI=1S/C8H12O6/c1-5(9)14-4-7(11)2-6(10)3-8(12)13/h7,11H,2-4H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyKDMPSBACVDSRAB-ZETCQYMHSA-N
MW204.18 g/mol
LogP-0.66
Rot. Bonds6

About (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid

(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid (PubChem CID 150789259) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid
PubChem CID150789259
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid
SMILESCC(=O)OC[C@@H](O)CC(=O)CC(=O)O
InChIInChI=1S/C8H12O6/c1-5(9)14-4-7(11)2-6(10)3-8(12)13/h7,11H,2-4H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyKDMPSBACVDSRAB-ZETCQYMHSA-N
XLogP-0.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid?
The IUPAC name of (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid (CID 150789259) is (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid.
What is the SMILES notation for (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid?
The canonical SMILES for (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid is CC(=O)OC[C@@H](O)CC(=O)CC(=O)O.
What is the InChIKey of (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid?
The InChIKey is KDMPSBACVDSRAB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12O6/c1-5(9)14-4-7(11)2-6(10)3-8(12)13/h7,11H,2-4H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid?
(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid has a molecular weight of 204.18 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid is sourced from PubChem (CID 150789259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).