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

C9H12O3 — CID 10397184

IUPAC(4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@H]2CC=C(CO)[C@@H]12
InChIInChI=1S/C9H12O3/c10-5-7-2-1-6-3-4-12-9(11)8(6)7/h2,6,8,10H,1,3-5H2/t6-,8+/m1/s1
InChIKeyMMHXUZUVNFJVET-SVRRBLITSA-N
MW168.19 g/mol
LogP0.49
Rot. Bonds1

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

(4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 10397184) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID10397184
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@H]2CC=C(CO)[C@@H]12
InChIInChI=1S/C9H12O3/c10-5-7-2-1-6-3-4-12-9(11)8(6)7/h2,6,8,10H,1,3-5H2/t6-,8+/m1/s1
InChIKeyMMHXUZUVNFJVET-SVRRBLITSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-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,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one (CID 10397184) is (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one is O=C1OCC[C@H]2CC=C(CO)[C@@H]12.
What is the InChIKey of (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is MMHXUZUVNFJVET-SVRRBLITSA-N. The full InChI is InChI=1S/C9H12O3/c10-5-7-2-1-6-3-4-12-9(11)8(6)7/h2,6,8,10H,1,3-5H2/t6-,8+/m1/s1.
What are the key properties of (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
(4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 10397184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).