(6R)-2-hydroxy-6-octyl-2H-pyran-5-one

C13H22O3 — CID 165416639

IUPAC(6R)-2-hydroxy-6-octyl-2H-pyran-5-one
SMILESCCCCCCCC[C@H]1OC(O)C=CC1=O
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1
InChIKeyIWXIQYYOEMWJQO-PZORYLMUSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds7

About (6R)-2-hydroxy-6-octyl-2H-pyran-5-one

(6R)-2-hydroxy-6-octyl-2H-pyran-5-one (PubChem CID 165416639) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (6R)-2-hydroxy-6-octyl-2H-pyran-5-one.

Molecular Properties

Compound Name(6R)-2-hydroxy-6-octyl-2H-pyran-5-one
PubChem CID165416639
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(6R)-2-hydroxy-6-octyl-2H-pyran-5-one
SMILESCCCCCCCC[C@H]1OC(O)C=CC1=O
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1
InChIKeyIWXIQYYOEMWJQO-PZORYLMUSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6R)-2-hydroxy-6-octyl-2H-pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one
CID 134951927
(4-oxo-5-pentylcyclopent-2-en-1-yl) acetate
CID 14097491
6-tridecylcyclohexa-2,4-dien-1-one
CID 141201662
4-hydroxy-3-pentylpyrrolidin-2-one
CID 67824798
3-hexyl-2,3-dihydropyran-6-one
CID 134890393
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
2-hexyloxetan-3-one
CID 174264263
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 86215421
6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one
CID 11174032

Frequently Asked Questions

What is the IUPAC name of (6R)-2-hydroxy-6-octyl-2H-pyran-5-one?
The IUPAC name of (6R)-2-hydroxy-6-octyl-2H-pyran-5-one (CID 165416639) is (6R)-2-hydroxy-6-octyl-2H-pyran-5-one.
What is the SMILES notation for (6R)-2-hydroxy-6-octyl-2H-pyran-5-one?
The canonical SMILES for (6R)-2-hydroxy-6-octyl-2H-pyran-5-one is CCCCCCCC[C@H]1OC(O)C=CC1=O.
What is the InChIKey of (6R)-2-hydroxy-6-octyl-2H-pyran-5-one?
The InChIKey is IWXIQYYOEMWJQO-PZORYLMUSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1.
What are the key properties of (6R)-2-hydroxy-6-octyl-2H-pyran-5-one?
(6R)-2-hydroxy-6-octyl-2H-pyran-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-hydroxy-6-octyl-2H-pyran-5-one is sourced from PubChem (CID 165416639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).