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

C17H25FO3 — CID 57169429

IUPAC(3aS,6aR)-3a-[(4R)-4-fluoro-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[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C17H25FO3/c1-4-5-8-15(2,18)13(19)7-11-17-10-6-9-16(17,3)21-14(20)12-17/h7,11H,4-6,8-10,12H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyIUZORNREFQXGAC-BRWVUGGUSA-N
MW296.38 g/mol
LogP3.91
Rot. Bonds6

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

(3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 57169429) has the molecular formula C17H25FO3 and a molecular weight of 296.38 g/mol. Its IUPAC name is (3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID57169429
Molecular FormulaC17H25FO3
Molecular Weight296.38 g/mol
Exact Mass296.18
IUPAC Name(3aS,6aR)-3a-[(4R)-4-fluoro-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[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C17H25FO3/c1-4-5-8-15(2,18)13(19)7-11-17-10-6-9-16(17,3)21-14(20)12-17/h7,11H,4-6,8-10,12H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyIUZORNREFQXGAC-BRWVUGGUSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 54064829
(3aS,6aR)-6a-[(4S)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 54187444
(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
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56989539
(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 56993434
(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
3a-[(4R)-1,4-difluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 57232534
(3aS,6aR)-6a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 57257300
(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
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57297923
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (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) is (3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aR)-3a-[(4R)-4-fluoro-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[C@@]12CCC[C@@]1(C)OC(=O)C2.
What is the InChIKey of (3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is IUZORNREFQXGAC-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H25FO3/c1-4-5-8-15(2,18)13(19)7-11-17-10-6-9-16(17,3)21-14(20)12-17/h7,11H,4-6,8-10,12H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of (3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
(3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 296.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57169429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).