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

C15H21FO3 — CID 54064829

IUPAC(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2
InChIInChI=1S/C15H21FO3/c1-2-3-6-12(16)13(17)7-9-15-8-4-5-11(15)10-14(18)19-15/h7,9,11-12H,2-6,8,10H2,1H3/t11-,12+,15-/m0/s1
InChIKeyMCFJISIHRNWKQX-ZOWXZIJZSA-N
MW268.33 g/mol
LogP3.13
Rot. Bonds6

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

(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 54064829) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID54064829
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2
InChIInChI=1S/C15H21FO3/c1-2-3-6-12(16)13(17)7-9-15-8-4-5-11(15)10-14(18)19-15/h7,9,11-12H,2-6,8,10H2,1H3/t11-,12+,15-/m0/s1
InChIKeyMCFJISIHRNWKQX-ZOWXZIJZSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 54064829) is (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCC[C@@H](F)C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2.
What is the InChIKey of (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is MCFJISIHRNWKQX-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H21FO3/c1-2-3-6-12(16)13(17)7-9-15-8-4-5-11(15)10-14(18)19-15/h7,9,11-12H,2-6,8,10H2,1H3/t11-,12+,15-/m0/s1.
What are the key properties of (3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 268.33 g/mol, XLogP of 3.13, 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)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 54064829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).