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

C16H23FO3 — CID 56981597

IUPAC(3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@H](F)C(=O)C=C[C@@]12CC[C@@H](C)[C@H]1CC(=O)O2
InChIInChI=1S/C16H23FO3/c1-3-4-5-13(17)14(18)7-9-16-8-6-11(2)12(16)10-15(19)20-16/h7,9,11-13H,3-6,8,10H2,1-2H3/t11-,12-,13+,16+/m1/s1
InChIKeyGXPQERIGZJLOQK-FOCJUVANSA-N
MW282.36 g/mol
LogP3.37
Rot. Bonds6

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

(3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 56981597) has the molecular formula C16H23FO3 and a molecular weight of 282.36 g/mol. Its IUPAC name is (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID56981597
Molecular FormulaC16H23FO3
Molecular Weight282.36 g/mol
Exact Mass282.16
IUPAC Name(3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@H](F)C(=O)C=C[C@@]12CC[C@@H](C)[C@H]1CC(=O)O2
InChIInChI=1S/C16H23FO3/c1-3-4-5-13(17)14(18)7-9-16-8-6-11(2)12(16)10-15(19)20-16/h7,9,11-13H,3-6,8,10H2,1-2H3/t11-,12-,13+,16+/m1/s1
InChIKeyGXPQERIGZJLOQK-FOCJUVANSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (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) is (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCC[C@H](F)C(=O)C=C[C@@]12CC[C@@H](C)[C@H]1CC(=O)O2.
What is the InChIKey of (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is GXPQERIGZJLOQK-FOCJUVANSA-N. The full InChI is InChI=1S/C16H23FO3/c1-3-4-5-13(17)14(18)7-9-16-8-6-11(2)12(16)10-15(19)20-16/h7,9,11-13H,3-6,8,10H2,1-2H3/t11-,12-,13+,16+/m1/s1.
What are the key properties of (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 282.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-6a-[(4S)-4-fluoro-3-oxooct-1-enyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 56981597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).