5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one

C8H10O5 — CID 16742973

IUPAC5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1C(O)CO
InChIInChI=1S/C8H10O5/c9-2-5-1-7(11)6(4-13-5)8(12)3-10/h1,4,8-10,12H,2-3H2
InChIKeyCBFLNAVONDVOHN-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.84
Rot. Bonds3

About 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one

5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one (PubChem CID 16742973) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one
PubChem CID16742973
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1C(O)CO
InChIInChI=1S/C8H10O5/c9-2-5-1-7(11)6(4-13-5)8(12)3-10/h1,4,8-10,12H,2-3H2
InChIKeyCBFLNAVONDVOHN-UHFFFAOYSA-N
XLogP-0.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-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 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one (CID 16742973) is 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1C(O)CO.
What is the InChIKey of 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one?
The InChIKey is CBFLNAVONDVOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-2-5-1-7(11)6(4-13-5)8(12)3-10/h1,4,8-10,12H,2-3H2.
What are the key properties of 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one?
5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one has a molecular weight of 186.16 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxyethyl)-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 16742973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).