(2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one

C16H28O3 — CID 163062327

IUPAC(2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one
SMILESCCCCCCC1=C(O)C[C@H](CCCCC)OC1=O
InChIInChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h13,17H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyKNHVGVOCIWZQPY-ZDUSSCGKSA-N
MW268.40 g/mol
LogP4.66
Rot. Bonds9

About (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one

(2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one (PubChem CID 163062327) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one
PubChem CID163062327
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one
SMILESCCCCCCC1=C(O)C[C@H](CCCCC)OC1=O
InChIInChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h13,17H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyKNHVGVOCIWZQPY-ZDUSSCGKSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one (CID 163062327) is (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one is CCCCCCC1=C(O)C[C@H](CCCCC)OC1=O.
What is the InChIKey of (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one?
The InChIKey is KNHVGVOCIWZQPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h13,17H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one?
(2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one has a molecular weight of 268.40 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 163062327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).