(3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C16H13F3O4 — CID 91752691

IUPAC(3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(C(F)(F)F)cc3)[C@H]12
InChIInChI=1S/C16H13F3O4/c1-8-12-11(22-15(21)13(12)23-14(8)20)7-4-9-2-5-10(6-3-9)16(17,18)19/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m0/s1
InChIKeyYWLLMCGXMXJIBR-AVGNSLFASA-N
MW326.27 g/mol
LogP2.66
Rot. Bonds3

About (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 91752691) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID91752691
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name(3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(C(F)(F)F)cc3)[C@H]12
InChIInChI=1S/C16H13F3O4/c1-8-12-11(22-15(21)13(12)23-14(8)20)7-4-9-2-5-10(6-3-9)16(17,18)19/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m0/s1
InChIKeyYWLLMCGXMXJIBR-AVGNSLFASA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

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Related Compounds

Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]
CID 91752687
Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752688
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene
CID 91752692
ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate
CID 102313101
(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10476662
Avenaciolide, 6-[2-(2-chlorophenyl)ethyl]
CID 91752677
Avenaciolide, 6-[2-(3-bromophenyl)ethyl]
CID 91752679
Avenaciolide, 6-[2-(3-chlorophenyl)ethyl]
CID 91752681
Avenaciolide, 6-[2-(4-chlorophenyl)ethyl]
CID 91752685
Avenaciolide, 6-[2-(4-methylphenyl)ethyl]
CID 91752689
Avenaciolide, 6-[2-(4-methylphenyl)ethyl]-4-demethylene
CID 91752690
Avenaciolide, 6-(2-phenylethyl)
CID 91752693

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 91752691) is (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(C(F)(F)F)cc3)[C@H]12.
What is the InChIKey of (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is YWLLMCGXMXJIBR-AVGNSLFASA-N. The full InChI is InChI=1S/C16H13F3O4/c1-8-12-11(22-15(21)13(12)23-14(8)20)7-4-9-2-5-10(6-3-9)16(17,18)19/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 326.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-3-methylidene-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 91752691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).