(3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C17H23F3O3 — CID 57015162

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

(3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 57015162) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
• PubChem CID: 57015162
• Molecular Formula: C17H23F3O3
• Molecular Weight: 332.36 g/mol
• Exact Mass: 332.16
• IUPAC Name: (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
• SMILES: CCCC[C@](C)(C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2)C(F)(F)F
• InChI: InChI=1S/C17H23F3O3/c1-3-4-8-15(2,17(18,19)20)13(21)7-10-16-9-5-6-12(16)11-14(22)23-16/h7,10,12H,3-6,8-9,11H2,1-2H3/t12-,15+,16-/m0/s1
• InChIKey: YSJYGYIAECATCH-MAZHCROVSA-N
• XLogP: 4.36
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.36
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?

The IUPAC name of (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) is (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

What is the SMILES notation for (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?

The canonical SMILES for (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCC[C@](C)(C(=O)C=C[C@@]12CCC[C@H]1CC(=O)O2)C(F)(F)F.

What is the InChIKey of (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?

The InChIKey is YSJYGYIAECATCH-MAZHCROVSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-3-4-8-15(2,17(18,19)20)13(21)7-10-16-9-5-6-12(16)11-14(22)23-16/h7,10,12H,3-6,8-9,11H2,1-2H3/t12-,15+,16-/m0/s1.

What are the key properties of (3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?

(3aS,6aR)-6a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 332.36 g/mol, XLogP of 4.36, 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-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 57015162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).