(3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one

C12H16O2 — CID 71540546

IUPAC(3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
SMILESC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]1COC(=O)[C@@H]21
InChIInChI=1S/C12H16O2/c1-7-2-4-10-9(7)5-3-8-6-14-12(13)11(8)10/h3,5,7-11H,2,4,6H2,1H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyXSSWWTAXCARQLG-FBDQPXRJSA-N
MW192.26 g/mol
LogP2.01
Rot. Bonds

About (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one

(3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one (PubChem CID 71540546) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
PubChem CID71540546
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
SMILESC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]1COC(=O)[C@@H]21
InChIInChI=1S/C12H16O2/c1-7-2-4-10-9(7)5-3-8-6-14-12(13)11(8)10/h3,5,7-11H,2,4,6H2,1H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyXSSWWTAXCARQLG-FBDQPXRJSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-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 (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
The IUPAC name of (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one (CID 71540546) is (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one.
What is the SMILES notation for (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
The canonical SMILES for (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one is C[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]1COC(=O)[C@@H]21.
What is the InChIKey of (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
The InChIKey is XSSWWTAXCARQLG-FBDQPXRJSA-N. The full InChI is InChI=1S/C12H16O2/c1-7-2-4-10-9(7)5-3-8-6-14-12(13)11(8)10/h3,5,7-11H,2,4,6H2,1H3/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
(3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,6S,8aR,8bS)-6-methyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one is sourced from PubChem (CID 71540546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).