(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C16H21F3O3 — CID 56993434

IUPAC(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@H](C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2)C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-2-3-6-12(16(17,18)19)13(20)7-9-15-8-4-5-11(15)10-14(21)22-15/h7,9,11-12H,2-6,8,10H2,1H3/t11-,12+,15-/m0/s1
InChIKeyOVFGTICUTYXCEU-ZOWXZIJZSA-N
MW318.34 g/mol
LogP3.97
Rot. Bonds6

About (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 56993434) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID56993434
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@H](C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2)C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-2-3-6-12(16(17,18)19)13(20)7-9-15-8-4-5-11(15)10-14(21)22-15/h7,9,11-12H,2-6,8,10H2,1H3/t11-,12+,15-/m0/s1
InChIKeyOVFGTICUTYXCEU-ZOWXZIJZSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-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

Related Compounds

(3aR,4R,6aS)-4-[(E,5R)-4,4-difluoro-5,7-dimethyl-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884805
(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 54064829
(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 54187444
(3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 56981597
(3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 57015162
(3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 57052912
(3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 57169429
(3aS,6aR)-6a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 57257300
(3aS,6aR)-6a-[(4S)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 57295663
(3aS,6aR)-3a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 57320155
(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577210
(3aR,4R,6aS)-4-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577213

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 56993434) is (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCC[C@H](C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is OVFGTICUTYXCEU-ZOWXZIJZSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-2-3-6-12(16(17,18)19)13(20)7-9-15-8-4-5-11(15)10-14(21)22-15/h7,9,11-12H,2-6,8,10H2,1H3/t11-,12+,15-/m0/s1.
What are the key properties of (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 318.34 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 56993434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).