6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one

C11H16O3 — CID 156581433

IUPAC6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one
SMILESCC[C@H](O)CCc1ccc(C)c(=O)o1
InChIInChI=1S/C11H16O3/c1-3-9(12)5-7-10-6-4-8(2)11(13)14-10/h4,6,9,12H,3,5,7H2,1-2H3/t9-/m0/s1
InChIKeyNDFJYZCPYCMSTJ-VIFPVBQESA-N
MW196.25 g/mol
LogP1.65
Rot. Bonds4

About 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one

6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one (PubChem CID 156581433) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one
PubChem CID156581433
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one
SMILESCC[C@H](O)CCc1ccc(C)c(=O)o1
InChIInChI=1S/C11H16O3/c1-3-9(12)5-7-10-6-4-8(2)11(13)14-10/h4,6,9,12H,3,5,7H2,1-2H3/t9-/m0/s1
InChIKeyNDFJYZCPYCMSTJ-VIFPVBQESA-N
XLogP1.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one?
The IUPAC name of 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one (CID 156581433) is 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one.
What is the SMILES notation for 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one?
The canonical SMILES for 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one is CC[C@H](O)CCc1ccc(C)c(=O)o1.
What is the InChIKey of 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one?
The InChIKey is NDFJYZCPYCMSTJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O3/c1-3-9(12)5-7-10-6-4-8(2)11(13)14-10/h4,6,9,12H,3,5,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one?
6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-hydroxypentyl]-3-methylpyran-2-one is sourced from PubChem (CID 156581433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).