(3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

C22H23F3O3 — CID 155811953

IUPAC(3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCC1=C2CC[C@@](C)(O)C2[C@H]2OC(=O)/C(=C/c3cccc(C(F)(F)F)c3)[C@@H]2CC1
InChIInChI=1S/C22H23F3O3/c1-12-6-7-16-17(11-13-4-3-5-14(10-13)22(23,24)25)20(26)28-19(16)18-15(12)8-9-21(18,2)27/h3-5,10-11,16,18-19,27H,6-9H2,1-2H3/b17-11+/t16-,18?,19-,21+/m0/s1
InChIKeySCENBDNYFVDEMA-CUOVBLCVSA-N
MW392.42 g/mol
LogP4.90
Rot. Bonds1

About (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

(3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 155811953) has the molecular formula C22H23F3O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID155811953
Molecular FormulaC22H23F3O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name(3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCC1=C2CC[C@@](C)(O)C2[C@H]2OC(=O)/C(=C/c3cccc(C(F)(F)F)c3)[C@@H]2CC1
InChIInChI=1S/C22H23F3O3/c1-12-6-7-16-17(11-13-4-3-5-14(10-13)22(23,24)25)20(26)28-19(16)18-15(12)8-9-21(18,2)27/h3-5,10-11,16,18-19,27H,6-9H2,1-2H3/b17-11+/t16-,18?,19-,21+/m0/s1
InChIKeySCENBDNYFVDEMA-CUOVBLCVSA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 155811953) is (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is CC1=C2CC[C@@](C)(O)C2[C@H]2OC(=O)/C(=C/c3cccc(C(F)(F)F)c3)[C@@H]2CC1.
What is the InChIKey of (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is SCENBDNYFVDEMA-CUOVBLCVSA-N. The full InChI is InChI=1S/C22H23F3O3/c1-12-6-7-16-17(11-13-4-3-5-14(10-13)22(23,24)25)20(26)28-19(16)18-15(12)8-9-21(18,2)27/h3-5,10-11,16,18-19,27H,6-9H2,1-2H3/b17-11+/t16-,18?,19-,21+/m0/s1.
What are the key properties of (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 392.42 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 155811953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).