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

C18H25F3O3 — CID 57052912

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

(3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 57052912) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
• PubChem CID: 57052912
• Molecular Formula: C18H25F3O3
• Molecular Weight: 346.39 g/mol
• Exact Mass: 346.18
• IUPAC Name: (3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
• SMILES: CCCC[C@](C)(C(=O)C=C[C@@]12CCC[C@@]1(C)OC(=O)C2)C(F)(F)F
• InChI: InChI=1S/C18H25F3O3/c1-4-5-8-15(2,18(19,20)21)13(22)7-11-17-10-6-9-16(17,3)24-14(23)12-17/h7,11H,4-6,8-10,12H2,1-3H3/t15-,16-,17-/m1/s1
• InChIKey: MITCSWORPTUBKR-BRWVUGGUSA-N
• XLogP: 4.75
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.39
LogP ≤ 5	4.75
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-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?

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

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

The canonical SMILES for (3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CCCC[C@](C)(C(=O)C=C[C@@]12CCC[C@@]1(C)OC(=O)C2)C(F)(F)F.

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

The InChIKey is MITCSWORPTUBKR-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-4-5-8-15(2,18(19,20)21)13(22)7-11-17-10-6-9-16(17,3)24-14(23)12-17/h7,11H,4-6,8-10,12H2,1-3H3/t15-,16-,17-/m1/s1.

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

(3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 346.39 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-6a-methyl-3a-[(4R)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57052912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).