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

C15H13FO4 — CID 91752687

IUPAC(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(F)cc3)[C@H]12
InChIInChI=1S/C15H13FO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)7-4-9-2-5-10(16)6-3-9/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m0/s1
InChIKeyGYHSDXXIKHSDMA-AVGNSLFASA-N
MW276.26 g/mol
LogP1.78
Rot. Bonds3

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

(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 91752687) has the molecular formula C15H13FO4 and a molecular weight of 276.26 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID91752687
Molecular FormulaC15H13FO4
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(F)cc3)[C@H]12
InChIInChI=1S/C15H13FO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)7-4-9-2-5-10(16)6-3-9/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m0/s1
InChIKeyGYHSDXXIKHSDMA-AVGNSLFASA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Avenaciolide, 1-dihydro-6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752673
Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752688
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]
CID 91752691
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
diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 71545730
diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 102492449
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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 91752687) is (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-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(F)cc3)[C@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is GYHSDXXIKHSDMA-AVGNSLFASA-N. The full InChI is InChI=1S/C15H13FO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)7-4-9-2-5-10(16)6-3-9/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-(4-fluorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 276.26 g/mol, XLogP of 1.78, 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-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 91752687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).