6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one

C12H18O4 — CID 163011882

IUPAC6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one
SMILESCCCC[C@H](O)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C12H18O4/c1-4-5-6-9(13)11-7-10(15-3)8(2)12(14)16-11/h7,9,13H,4-6H2,1-3H3/t9-/m0/s1
InChIKeySCVHZSFKPNLBJZ-VIFPVBQESA-N
MW226.27 g/mol
LogP2.18
Rot. Bonds5

About 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one

6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one (PubChem CID 163011882) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one
PubChem CID163011882
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one
SMILESCCCC[C@H](O)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C12H18O4/c1-4-5-6-9(13)11-7-10(15-3)8(2)12(14)16-11/h7,9,13H,4-6H2,1-3H3/t9-/m0/s1
InChIKeySCVHZSFKPNLBJZ-VIFPVBQESA-N
XLogP2.18
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(1S)-1-hydroxypentyl]-4-methoxy-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-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one (CID 163011882) is 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one is CCCC[C@H](O)c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is SCVHZSFKPNLBJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-9(13)11-7-10(15-3)8(2)12(14)16-11/h7,9,13H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one?
6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 226.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-hydroxypentyl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 163011882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).