(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

C17H24F2O3 — CID 22884805

IUPAC(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
SMILESCC(C)C[C@@H](C)C(F)(F)C(=O)/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H24F2O3/c1-10(2)8-11(3)17(18,19)15(20)7-5-12-4-6-14-13(12)9-16(21)22-14/h5,7,10-14H,4,6,8-9H2,1-3H3/b7-5+/t11-,12-,13-,14+/m1/s1
InChIKeyGEARAIDNZSJWBM-MSBMGUBPSA-N
MW314.37 g/mol
LogP3.77
Rot. Bonds6

About (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

(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 (PubChem CID 22884805) has the molecular formula C17H24F2O3 and a molecular weight of 314.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22884805
Molecular FormulaC17H24F2O3
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name(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
SMILESCC(C)C[C@@H](C)C(F)(F)C(=O)/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H24F2O3/c1-10(2)8-11(3)17(18,19)15(20)7-5-12-4-6-14-13(12)9-16(21)22-14/h5,7,10-14H,4,6,8-9H2,1-3H3/b7-5+/t11-,12-,13-,14+/m1/s1
InChIKeyGEARAIDNZSJWBM-MSBMGUBPSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.77
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)-4-[(E,5R)-4,4-difluoro-5,7-dimethyl-3-oxooct-1-enyl]-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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H](C)C(F)(F)C(=O)/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is GEARAIDNZSJWBM-MSBMGUBPSA-N. The full InChI is InChI=1S/C17H24F2O3/c1-10(2)8-11(3)17(18,19)15(20)7-5-12-4-6-14-13(12)9-16(21)22-14/h5,7,10-14H,4,6,8-9H2,1-3H3/b7-5+/t11-,12-,13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 314.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22884805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).