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

C21H21FO2 — CID 72546216

IUPAC(3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-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\c4ccc(F)cc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C21H21FO2/c1-12-3-10-17-18(11-14-5-7-15(22)8-6-14)21(23)24-20(17)19-13(2)4-9-16(12)19/h5-8,11,16-17,19-20H,1-4,9-10H2/b18-11+/t16-,17-,19-,20-/m0/s1
InChIKeyVFCCPDOXPJEWQF-SIUFDGTASA-N
MW324.39 g/mol
LogP4.68
Rot. Bonds1

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

(3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 72546216) has the molecular formula C21H21FO2 and a molecular weight of 324.39 g/mol. Its IUPAC name is (3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID72546216
Molecular FormulaC21H21FO2
Molecular Weight324.39 g/mol
Exact Mass324.15
IUPAC Name(3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-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\c4ccc(F)cc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C21H21FO2/c1-12-3-10-17-18(11-14-5-7-15(22)8-6-14)21(23)24-20(17)19-13(2)4-9-16(12)19/h5-8,11,16-17,19-20H,1-4,9-10H2/b18-11+/t16-,17-,19-,20-/m0/s1
InChIKeyVFCCPDOXPJEWQF-SIUFDGTASA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 72546216) is (3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-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)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-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\c4ccc(F)cc4)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is VFCCPDOXPJEWQF-SIUFDGTASA-N. The full InChI is InChI=1S/C21H21FO2/c1-12-3-10-17-18(11-14-5-7-15(22)8-6-14)21(23)24-20(17)19-13(2)4-9-16(12)19/h5-8,11,16-17,19-20H,1-4,9-10H2/b18-11+/t16-,17-,19-,20-/m0/s1.
What are the key properties of (3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3E,3aS,6aR,9aR,9bS)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 324.39 g/mol, XLogP of 4.68, 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)-3-[(4-fluorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72546216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).