4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one

C9H12O4 — CID 54697862

IUPAC4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one
SMILESCc1c(O)cc(C[C@H](C)O)oc1=O
InChIInChI=1S/C9H12O4/c1-5(10)3-7-4-8(11)6(2)9(12)13-7/h4-5,10-11H,3H2,1-2H3/t5-/m0/s1
InChIKeyGGKULMZJHUQCEJ-YFKPBYRVSA-N
MW184.19 g/mol
LogP0.58
Rot. Bonds2

About 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one

4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one (PubChem CID 54697862) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one
PubChem CID54697862
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one
SMILESCc1c(O)cc(C[C@H](C)O)oc1=O
InChIInChI=1S/C9H12O4/c1-5(10)3-7-4-8(11)6(2)9(12)13-7/h4-5,10-11H,3H2,1-2H3/t5-/m0/s1
InChIKeyGGKULMZJHUQCEJ-YFKPBYRVSA-N
XLogP0.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-6-[(2S)-2-hydroxypropyl]-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 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one (CID 54697862) is 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one is Cc1c(O)cc(C[C@H](C)O)oc1=O.
What is the InChIKey of 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one?
The InChIKey is GGKULMZJHUQCEJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)3-7-4-8(11)6(2)9(12)13-7/h4-5,10-11H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one?
4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one is sourced from PubChem (CID 54697862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).