(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one

C9H12O4 — CID 102202632

IUPAC(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@@H]2[C@H]1C(CO)=C[C@H]2O
InChIInChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h3,6-8,10-11H,1-2,4H2/t6-,7+,8+/m0/s1
InChIKeyQCYKRAREOWXMKW-XLPZGREQSA-N
MW184.19 g/mol
LogP-0.54
Rot. Bonds1

About (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one

(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 102202632) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID102202632
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@@H]2[C@H]1C(CO)=C[C@H]2O
InChIInChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h3,6-8,10-11H,1-2,4H2/t6-,7+,8+/m0/s1
InChIKeyQCYKRAREOWXMKW-XLPZGREQSA-N
XLogP-0.54
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 ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-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 (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one (CID 102202632) is (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one is O=C1OCC[C@@H]2[C@H]1C(CO)=C[C@H]2O.
What is the InChIKey of (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is QCYKRAREOWXMKW-XLPZGREQSA-N. The full InChI is InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h3,6-8,10-11H,1-2,4H2/t6-,7+,8+/m0/s1.
What are the key properties of (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 184.19 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 102202632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).