4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one

C8H8O5 — CID 54709948

IUPAC4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CO)c(=O)o1
InChIInChI=1S/C8H8O5/c1-4-2-5(10)7(6(11)3-9)8(12)13-4/h2,9-10H,3H2,1H3
InChIKeyGQNOVLFUGPBTPD-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.17
Rot. Bonds2

About 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one

4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one (PubChem CID 54709948) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one
PubChem CID54709948
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CO)c(=O)o1
InChIInChI=1S/C8H8O5/c1-4-2-5(10)7(6(11)3-9)8(12)13-4/h2,9-10H,3H2,1H3
InChIKeyGQNOVLFUGPBTPD-UHFFFAOYSA-N
XLogP-0.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one (CID 54709948) is 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one is Cc1cc(O)c(C(=O)CO)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one?
The InChIKey is GQNOVLFUGPBTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-4-2-5(10)7(6(11)3-9)8(12)13-4/h2,9-10H,3H2,1H3.
What are the key properties of 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one?
4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one has a molecular weight of 184.15 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-hydroxyacetyl)-6-methylpyran-2-one is sourced from PubChem (CID 54709948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).