(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H28O3 — CID 143714116

IUPAC(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(O)(/C=C/C1CC[C@@H]2OC(=O)C[C@H]12)CC
InChIInChI=1S/C17H28O3/c1-3-5-6-10-17(19,4-2)11-9-13-7-8-15-14(13)12-16(18)20-15/h9,11,13-15,19H,3-8,10,12H2,1-2H3/b11-9+/t13?,14-,15+,17?/m1/s1
InChIKeyIVFOIYLAFWESRR-CWSXKAAWSA-N
MW280.41 g/mol
LogP3.61
Rot. Bonds7

About (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 143714116) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID143714116
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(O)(/C=C/C1CC[C@@H]2OC(=O)C[C@H]12)CC
InChIInChI=1S/C17H28O3/c1-3-5-6-10-17(19,4-2)11-9-13-7-8-15-14(13)12-16(18)20-15/h9,11,13-15,19H,3-8,10,12H2,1-2H3/b11-9+/t13?,14-,15+,17?/m1/s1
InChIKeyIVFOIYLAFWESRR-CWSXKAAWSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[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

Related Compounds

(3aS,5R,6R,6aS)-1,3a,4,5,6,6a-Hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octenyl)-2-pentalenepentanoic acid
CID 5311244
Methyl (3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octen-1-yl)-2-pentalenepentanoate
CID 6436040
9-O-Methanoprostaglandin I
CID 6438397
11-Deoxyprostaglandin F1alpha
CID 5283069
9R,15S-dihydroxy-13E-prostaenoic acid
CID 5283071
Tei-9063
CID 73755022
Alprostadil ethyl ester
CID 9800148
5-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 71613332
5-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 71613728
5,6Beta-Dihydro PGI2
CID 91746207
methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate
CID 90673601
6alpha-PGI1
CID 35024150

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 143714116) is (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC(O)(/C=C/C1CC[C@@H]2OC(=O)C[C@H]12)CC.
What is the InChIKey of (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IVFOIYLAFWESRR-CWSXKAAWSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-5-6-10-17(19,4-2)11-9-13-7-8-15-14(13)12-16(18)20-15/h9,11,13-15,19H,3-8,10,12H2,1-2H3/b11-9+/t13?,14-,15+,17?/m1/s1.
What are the key properties of (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 280.41 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 143714116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).