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

C27H37FO3Si — CID 72545481

IUPAC(3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CCC2=C(C)CC[C@H]3/C(=C\c4ccccc4F)C(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C27H37FO3Si/c1-6-32(7-2,8-3)31-27(5)16-15-20-18(4)13-14-21-22(26(29)30-25(21)24(20)27)17-19-11-9-10-12-23(19)28/h9-12,17,21,24-25H,6-8,13-16H2,1-5H3/b22-17+/t21-,24-,25-,27+/m0/s1
InChIKeyQAUQKOKQGOQXRR-BPHRFMKVSA-N
MW456.67 g/mol
LogP7.05
Rot. Bonds6

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

(3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 72545481) has the molecular formula C27H37FO3Si and a molecular weight of 456.67 g/mol. Its IUPAC name is (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID72545481
Molecular FormulaC27H37FO3Si
Molecular Weight456.67 g/mol
Exact Mass456.25
IUPAC Name(3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CCC2=C(C)CC[C@H]3/C(=C\c4ccccc4F)C(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C27H37FO3Si/c1-6-32(7-2,8-3)31-27(5)16-15-20-18(4)13-14-21-22(26(29)30-25(21)24(20)27)17-19-11-9-10-12-23(19)28/h9-12,17,21,24-25H,6-8,13-16H2,1-5H3/b22-17+/t21-,24-,25-,27+/m0/s1
InChIKeyQAUQKOKQGOQXRR-BPHRFMKVSA-N
XLogP7.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 72545481) is (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is CC[Si](CC)(CC)O[C@]1(C)CCC2=C(C)CC[C@H]3/C(=C\c4ccccc4F)C(=O)O[C@@H]3[C@H]21.
What is the InChIKey of (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is QAUQKOKQGOQXRR-BPHRFMKVSA-N. The full InChI is InChI=1S/C27H37FO3Si/c1-6-32(7-2,8-3)31-27(5)16-15-20-18(4)13-14-21-22(26(29)30-25(21)24(20)27)17-19-11-9-10-12-23(19)28/h9-12,17,21,24-25H,6-8,13-16H2,1-5H3/b22-17+/t21-,24-,25-,27+/m0/s1.
What are the key properties of (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 456.67 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,9R,9aS,9bS)-3-[(2-fluorophenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72545481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).