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

C14H13FO4 — CID 91752688

IUPAC(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccc(F)cc3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H13FO4/c15-9-4-1-8(2-5-9)3-6-11-10-7-12(16)19-13(10)14(17)18-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1
InChIKeyWVJZOHTUQCJUSD-GVXVVHGQSA-N
MW264.25 g/mol
LogP1.62
Rot. Bonds3

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

(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 91752688) has the molecular formula C14H13FO4 and a molecular weight of 264.25 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID91752688
Molecular FormulaC14H13FO4
Molecular Weight264.25 g/mol
Exact Mass264.08
IUPAC Name(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccc(F)cc3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H13FO4/c15-9-4-1-8(2-5-9)3-6-11-10-7-12(16)19-13(10)14(17)18-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1
InChIKeyWVJZOHTUQCJUSD-GVXVVHGQSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-trifluoromethylphenyl)ethyl]
CID 91752691
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene
CID 91752692
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
2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate
CID 102487239
(3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione
CID 134900469
(3aR,6S,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione
CID 134900510
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 91752688) is (3aS,4S,6aS)-4-[2-(4-fluorophenyl)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-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is O=C1C[C@H]2[C@H](CCc3ccc(F)cc3)OC(=O)[C@H]2O1.
What is the InChIKey of (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is WVJZOHTUQCJUSD-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H13FO4/c15-9-4-1-8(2-5-9)3-6-11-10-7-12(16)19-13(10)14(17)18-11/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-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 264.25 g/mol, XLogP of 1.62, 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-fluorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 91752688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).