(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C16H23FO3 — CID 54187444

IUPAC(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@](C)(F)C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2
InChIInChI=1S/C16H23FO3/c1-3-4-8-15(2,17)13(18)7-10-16-9-5-6-12(16)11-14(19)20-16/h7,10,12H,3-6,8-9,11H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyPGBLHLRKVHSDBN-RCBQFDQVSA-N
MW282.36 g/mol
LogP3.52
Rot. Bonds6

About (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 54187444) has the molecular formula C16H23FO3 and a molecular weight of 282.36 g/mol. Its IUPAC name is (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID54187444
Molecular FormulaC16H23FO3
Molecular Weight282.36 g/mol
Exact Mass282.16
IUPAC Name(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@](C)(F)C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2
InChIInChI=1S/C16H23FO3/c1-3-4-8-15(2,17)13(18)7-10-16-9-5-6-12(16)11-14(19)20-16/h7,10,12H,3-6,8-9,11H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyPGBLHLRKVHSDBN-RCBQFDQVSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.52
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-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 54064829
(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)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 56993434
(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,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558463
4-[(E)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558464
(3aR,4R,6aR)-4-(4-fluoro-4-methyl-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558945

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (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) is (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCC[C@](C)(F)C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2.
What is the InChIKey of (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is PGBLHLRKVHSDBN-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H23FO3/c1-3-4-8-15(2,17)13(18)7-10-16-9-5-6-12(16)11-14(19)20-16/h7,10,12H,3-6,8-9,11H2,1-2H3/t12-,15-,16-/m0/s1.
What are the key properties of (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 282.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 54187444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).