(3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one

C12H18O2 — CID 101403524

IUPAC(3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESC/C=C1/C(=O)O[C@@]2(C)[C@@H]1CCC2(C)C
InChIInChI=1S/C12H18O2/c1-5-8-9-6-7-11(2,3)12(9,4)14-10(8)13/h5,9H,6-7H2,1-4H3/b8-5+/t9-,12+/m1/s1
InChIKeyOZGOFTBIFIARLU-TTYOBCLJSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds

About (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one

(3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 101403524) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one
PubChem CID101403524
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESC/C=C1/C(=O)O[C@@]2(C)[C@@H]1CCC2(C)C
InChIInChI=1S/C12H18O2/c1-5-8-9-6-7-11(2,3)12(9,4)14-10(8)13/h5,9H,6-7H2,1-4H3/b8-5+/t9-,12+/m1/s1
InChIKeyOZGOFTBIFIARLU-TTYOBCLJSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-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 (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one (CID 101403524) is (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one is C/C=C1/C(=O)O[C@@]2(C)[C@@H]1CCC2(C)C.
What is the InChIKey of (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is OZGOFTBIFIARLU-TTYOBCLJSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-8-9-6-7-11(2,3)12(9,4)14-10(8)13/h5,9H,6-7H2,1-4H3/b8-5+/t9-,12+/m1/s1.
What are the key properties of (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
(3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,6aS)-3-ethylidene-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 101403524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).