(3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C22H21F3O2 — CID 72546218

IUPAC(3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C22H21F3O2/c1-12-6-9-17-18(11-14-4-3-5-15(10-14)22(23,24)25)21(26)27-20(17)19-13(2)7-8-16(12)19/h3-5,10-11,16-17,19-20H,1-2,6-9H2/b18-11+/t16-,17-,19-,20-/m0/s1
InChIKeyXKQAZHWVYJUCEG-SIUFDGTASA-N
MW374.40 g/mol
LogP5.56
Rot. Bonds1

About (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 72546218) has the molecular formula C22H21F3O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID72546218
Molecular FormulaC22H21F3O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name(3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C22H21F3O2/c1-12-6-9-17-18(11-14-4-3-5-15(10-14)22(23,24)25)21(26)27-20(17)19-13(2)7-8-16(12)19/h3-5,10-11,16-17,19-20H,1-2,6-9H2/b18-11+/t16-,17-,19-,20-/m0/s1
InChIKeyXKQAZHWVYJUCEG-SIUFDGTASA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 72546218) is (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(=C)CC[C@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is XKQAZHWVYJUCEG-SIUFDGTASA-N. The full InChI is InChI=1S/C22H21F3O2/c1-12-6-9-17-18(11-14-4-3-5-15(10-14)22(23,24)25)21(26)27-20(17)19-13(2)7-8-16(12)19/h3-5,10-11,16-17,19-20H,1-2,6-9H2/b18-11+/t16-,17-,19-,20-/m0/s1.
What are the key properties of (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 374.40 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72546218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).