(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H22F2O3 — CID 57186146

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C16H22F2O3/c1-3-4-7-16(17,18)14(19)6-5-11-10(2)8-13-12(11)9-15(20)21-13/h5-6,10-13H,3-4,7-9H2,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyXLGSLVKIWLVTNK-XQHKEYJVSA-N
MW300.35 g/mol
LogP3.52
Rot. Bonds6

About (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57186146) has the molecular formula C16H22F2O3 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57186146
Molecular FormulaC16H22F2O3
Molecular Weight300.35 g/mol
Exact Mass300.15
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C16H22F2O3/c1-3-4-7-16(17,18)14(19)6-5-11-10(2)8-13-12(11)9-15(20)21-13/h5-6,10-13H,3-4,7-9H2,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyXLGSLVKIWLVTNK-XQHKEYJVSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
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 (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57186146) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)(F)C(=O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XLGSLVKIWLVTNK-XQHKEYJVSA-N. The full InChI is InChI=1S/C16H22F2O3/c1-3-4-7-16(17,18)14(19)6-5-11-10(2)8-13-12(11)9-15(20)21-13/h5-6,10-13H,3-4,7-9H2,1-2H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 300.35 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 (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57186146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).