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

C17H24F2O3 — CID 57232534

IUPAC3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@](C)(F)C(=O)C=C(F)C12CCCC1(C)OC(=O)C2
InChIInChI=1S/C17H24F2O3/c1-4-5-7-15(2,19)13(20)10-12(18)17-9-6-8-16(17,3)22-14(21)11-17/h10H,4-9,11H2,1-3H3/t15-,16?,17?/m1/s1
InChIKeyLQFZMIXWDIBPMS-KLAILNCOSA-N
MW314.37 g/mol
LogP4.20
Rot. Bonds6

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

3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 57232534) has the molecular formula C17H24F2O3 and a molecular weight of 314.37 g/mol. Its IUPAC name is 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID57232534
Molecular FormulaC17H24F2O3
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@](C)(F)C(=O)C=C(F)C12CCCC1(C)OC(=O)C2
InChIInChI=1S/C17H24F2O3/c1-4-5-7-15(2,19)13(20)10-12(18)17-9-6-8-16(17,3)22-14(21)11-17/h10H,4-9,11H2,1-3H3/t15-,16?,17?/m1/s1
InChIKeyLQFZMIXWDIBPMS-KLAILNCOSA-N
XLogP4.20
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 ≤ 54.20
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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Related Compounds

(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-[(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
5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558086
(3aR,4R,6aR)-6a-methyl-4-[4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 70591846
(3aR,4R,5R,6aR)-5-methyl-4-[4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70593021
(3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 70594906
(3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 54526042

Frequently Asked Questions

What is the IUPAC name of 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (CID 57232534) is 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CCCC[C@@](C)(F)C(=O)C=C(F)C12CCCC1(C)OC(=O)C2.
What is the InChIKey of 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is LQFZMIXWDIBPMS-KLAILNCOSA-N. The full InChI is InChI=1S/C17H24F2O3/c1-4-5-7-15(2,19)13(20)10-12(18)17-9-6-8-16(17,3)22-14(21)11-17/h10H,4-9,11H2,1-3H3/t15-,16?,17?/m1/s1.
What are the key properties of 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 314.37 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57232534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).