(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C22H25F3O4 — CID 10476662

IUPAC(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3ccc(C(F)(F)F)cc3)[C@H]12
InChIInChI=1S/C22H25F3O4/c1-2-3-4-5-6-7-8-17-18-16(20(26)29-19(18)21(27)28-17)13-14-9-11-15(12-10-14)22(23,24)25/h9-13,17-19H,2-8H2,1H3/b16-13-/t17-,18-,19-/m1/s1
InChIKeyIAEYTMLSUUDECM-GDXCSNOMSA-N
MW410.43 g/mol
LogP5.31
Rot. Bonds8

About (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 10476662) has the molecular formula C22H25F3O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID10476662
Molecular FormulaC22H25F3O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3ccc(C(F)(F)F)cc3)[C@H]12
InChIInChI=1S/C22H25F3O4/c1-2-3-4-5-6-7-8-17-18-16(20(26)29-19(18)21(27)28-17)13-14-9-11-15(12-10-14)22(23,24)25/h9-13,17-19H,2-8H2,1H3/b16-13-/t17-,18-,19-/m1/s1
InChIKeyIAEYTMLSUUDECM-GDXCSNOMSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

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Related Compounds

ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 127049141
ethyl 2-[[(1R,2R,4S,7Z,11R)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 145948862
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 155532446
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 168277956
ethyl 2-[[(1S,2R,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 145967602
ethyl 2-[[(1S,2R,4R,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 145969462
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
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene
CID 91752692
[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11641520
[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11677359

Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (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) is (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is CCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3ccc(C(F)(F)F)cc3)[C@H]12.
What is the InChIKey of (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is IAEYTMLSUUDECM-GDXCSNOMSA-N. The full InChI is InChI=1S/C22H25F3O4/c1-2-3-4-5-6-7-8-17-18-16(20(26)29-19(18)21(27)28-17)13-14-9-11-15(12-10-14)22(23,24)25/h9-13,17-19H,2-8H2,1H3/b16-13-/t17-,18-,19-/m1/s1.
What are the key properties of (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 410.43 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 10476662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).