(2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one

C13H22O3 — CID 101176221

IUPAC(2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCC[C@@]1(C)O[C@H](O)C=CC1=O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-10-13(2)11(14)8-9-12(15)16-13/h8-9,12,15H,3-7,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyCGVGJOHUMNAYHW-QWHCGFSZSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds6

About (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one

(2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one (PubChem CID 101176221) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one
PubChem CID101176221
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCC[C@@]1(C)O[C@H](O)C=CC1=O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-10-13(2)11(14)8-9-12(15)16-13/h8-9,12,15H,3-7,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyCGVGJOHUMNAYHW-QWHCGFSZSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Related Compounds

[1-(9-Hydroxynonyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587097
6-cyclohexyl-2-hydroxy-2H-pyran-5-one
CID 14641213
6-hexyl-2-hydroxy-2H-pyran-5-one
CID 10798022
2-Hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 11052277
2-Hexyl-6-hydroxy-6-methylpyran-3-one
CID 12360610
2-hydroxy-6-(4-methyl-3-propan-2-ylpent-4-enyl)-2H-pyran-5-one
CID 13005830
(6S)-2-hydroxy-6-pentyl-2H-pyran-5-one
CID 14041215
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
2-hydroxy-6-undecyl-2H-pyran-5-one
CID 14827354
2-Hydroxy-2-methyl-1-oxaspiro[5.5]undec-3-en-5-one
CID 15190721
7-Hydroxy-6-oxaspiro[4.5]dec-8-en-10-one
CID 53391906
6-Hydroxy-2-(4-methylpent-4-en-1-yl)-2H-pyran-3(6H)-one
CID 71410670

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one (CID 101176221) is (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one is CCCCCCC[C@@]1(C)O[C@H](O)C=CC1=O.
What is the InChIKey of (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one?
The InChIKey is CGVGJOHUMNAYHW-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-10-13(2)11(14)8-9-12(15)16-13/h8-9,12,15H,3-7,10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one?
(2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 101176221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).