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

C13H18O2 — CID 23258174

IUPAC(3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
SMILESCC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]1COC(=O)[C@@H]21
InChIInChI=1S/C13H18O2/c1-2-8-3-6-11-10(8)5-4-9-7-15-13(14)12(9)11/h4-5,8-12H,2-3,6-7H2,1H3/t8-,9-,10+,11+,12+/m0/s1
InChIKeyOCOFCUSPESHPJB-PREPNJAASA-N
MW206.28 g/mol
LogP2.40
Rot. Bonds1

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

(3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one (PubChem CID 23258174) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
PubChem CID23258174
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
SMILESCC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]1COC(=O)[C@@H]21
InChIInChI=1S/C13H18O2/c1-2-8-3-6-11-10(8)5-4-9-7-15-13(14)12(9)11/h4-5,8-12H,2-3,6-7H2,1H3/t8-,9-,10+,11+,12+/m0/s1
InChIKeyOCOFCUSPESHPJB-PREPNJAASA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.40
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-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one with MolForge

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Cnidilide
CID 160710
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Dehydroherbadysinolide
CID 15884891
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-formyl-, ethyl ester
CID 112213
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
The IUPAC name of (3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one (CID 23258174) is (3aR,5aS,6S,8aR,8bS)-6-ethyl-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-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
The canonical SMILES for (3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one is CC[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-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
The InChIKey is OCOFCUSPESHPJB-PREPNJAASA-N. The full InChI is InChI=1S/C13H18O2/c1-2-8-3-6-11-10(8)5-4-9-7-15-13(14)12(9)11/h4-5,8-12H,2-3,6-7H2,1H3/t8-,9-,10+,11+,12+/m0/s1.
What are the key properties of (3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one?
(3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.40, 1 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-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one is sourced from PubChem (CID 23258174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).