(3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C15H13F3O4 — CID 91752692

IUPAC(3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccc(C(F)(F)F)cc3)OC(=O)[C@H]2O1
InChIInChI=1S/C15H13F3O4/c16-15(17,18)9-4-1-8(2-5-9)3-6-11-10-7-12(19)22-13(10)14(20)21-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1
InChIKeyVOFVQYNCMZIMJI-GVXVVHGQSA-N
MW314.26 g/mol
LogP2.50
Rot. Bonds3

About (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 91752692) has the molecular formula C15H13F3O4 and a molecular weight of 314.26 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID91752692
Molecular FormulaC15H13F3O4
Molecular Weight314.26 g/mol
Exact Mass314.08
IUPAC Name(3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccc(C(F)(F)F)cc3)OC(=O)[C@H]2O1
InChIInChI=1S/C15H13F3O4/c16-15(17,18)9-4-1-8(2-5-9)3-6-11-10-7-12(19)22-13(10)14(20)21-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1
InChIKeyVOFVQYNCMZIMJI-GVXVVHGQSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione with MolForge

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Related Compounds

Avenaciolide, 1-dihydro-6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752673
Avenaciolide, 1-dihydro-6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene
CID 91752675
Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]
CID 91752687
Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752688
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]
CID 91752691
1-Butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 159495094
ethyl (2S,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 15942035
ethyl (2R,3R)-5-oxo-3-phenyloxolane-2-carboxylate
CID 102313100
ethyl (2R,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 102480837
(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
(5-Methyl-2-oxooxolan-3-yl) 3-(3-fluorophenyl)-2-methylpropanoate
CID 133592722
Avenaciolide, 6-[2-(2-chlorophenyl)ethyl]-4-demethylene
CID 91752678

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 91752692) is (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is O=C1C[C@H]2[C@H](CCc3ccc(C(F)(F)F)cc3)OC(=O)[C@H]2O1.
What is the InChIKey of (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is VOFVQYNCMZIMJI-GVXVVHGQSA-N. The full InChI is InChI=1S/C15H13F3O4/c16-15(17,18)9-4-1-8(2-5-9)3-6-11-10-7-12(19)22-13(10)14(20)21-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 314.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 91752692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).