(3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

C9H12O3 — CID 132553829

IUPAC(3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2CC[C@H](CO)[C@H]12
InChIInChI=1S/C9H12O3/c1-5-8-6(4-10)2-3-7(8)12-9(5)11/h6-8,10H,1-4H2/t6-,7-,8+/m1/s1
InChIKeyVYDUCBCVEJWENL-PRJMDXOYSA-N
MW168.19 g/mol
LogP0.49
Rot. Bonds1

About (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

(3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 132553829) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
PubChem CID132553829
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2CC[C@H](CO)[C@H]12
InChIInChI=1S/C9H12O3/c1-5-8-6(4-10)2-3-7(8)12-9(5)11/h6-8,10H,1-4H2/t6-,7-,8+/m1/s1
InChIKeyVYDUCBCVEJWENL-PRJMDXOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-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 (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (CID 132553829) is (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is C=C1C(=O)O[C@@H]2CC[C@H](CO)[C@H]12.
What is the InChIKey of (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is VYDUCBCVEJWENL-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-8-6(4-10)2-3-7(8)12-9(5)11/h6-8,10H,1-4H2/t6-,7-,8+/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
(3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-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 (3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 132553829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).