(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

C18H25F3O3 — CID 70591846

IUPAC(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
SMILESCCCCC(C)(C(=O)C=C[C@H]1CC[C@@]2(C)OC(=O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-4-5-9-16(2,18(19,20)21)14(22)7-6-12-8-10-17(3)13(12)11-15(23)24-17/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+,16?,17+/m0/s1
InChIKeyVSJPBGGCZLYXFN-HTCUUYGLSA-N
MW346.39 g/mol
LogP4.60
Rot. Bonds6

About (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

(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 (PubChem CID 70591846) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70591846
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESCCCCC(C)(C(=O)C=C[C@H]1CC[C@@]2(C)OC(=O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-4-5-9-16(2,18(19,20)21)14(22)7-6-12-8-10-17(3)13(12)11-15(23)24-17/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+,16?,17+/m0/s1
InChIKeyVSJPBGGCZLYXFN-HTCUUYGLSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC(C)(C(=O)C=C[C@H]1CC[C@@]2(C)OC(=O)C[C@H]12)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is VSJPBGGCZLYXFN-HTCUUYGLSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-4-5-9-16(2,18(19,20)21)14(22)7-6-12-8-10-17(3)13(12)11-15(23)24-17/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+,16?,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.39 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70591846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).