5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one

C9H12O4 — CID 130151041

IUPAC5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one
SMILESO=C1COC2C(CO)=CC(O)C2C1
InChIInChI=1S/C9H12O4/c10-3-5-1-8(12)7-2-6(11)4-13-9(5)7/h1,7-10,12H,2-4H2
InChIKeyAQUQFJSWDYSOPK-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.75
Rot. Bonds1

About 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one

5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one (PubChem CID 130151041) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one.

Molecular Properties

Compound Name5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one
PubChem CID130151041
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one
SMILESO=C1COC2C(CO)=CC(O)C2C1
InChIInChI=1S/C9H12O4/c10-3-5-1-8(12)7-2-6(11)4-13-9(5)7/h1,7-10,12H,2-4H2
InChIKeyAQUQFJSWDYSOPK-UHFFFAOYSA-N
XLogP-0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-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-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one?
The IUPAC name of 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one (CID 130151041) is 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one.
What is the SMILES notation for 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one?
The canonical SMILES for 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one is O=C1COC2C(CO)=CC(O)C2C1.
What is the InChIKey of 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one?
The InChIKey is AQUQFJSWDYSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-3-5-1-8(12)7-2-6(11)4-13-9(5)7/h1,7-10,12H,2-4H2.
What are the key properties of 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one?
5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one has a molecular weight of 184.19 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-one is sourced from PubChem (CID 130151041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).