(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one

C32H54O4Si — CID 10995036

IUPAC(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one
SMILESCCCCCC(/C=C/C1=C2C/C(=C/CCCCOC3CCCCO3)CC2CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O4Si/c1-7-8-10-16-27(36-37(5,6)32(2,3)4)18-19-28-29-23-25(22-26(29)24-30(28)33)15-11-9-13-20-34-31-17-12-14-21-35-31/h15,18-19,26-27,31H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+
InChIKeyLOAUYYHTXGDTMO-GWEXMFDOSA-N
MW530.87 g/mol
LogP8.83
Rot. Bonds14

About (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one

(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 10995036) has the molecular formula C32H54O4Si and a molecular weight of 530.87 g/mol. Its IUPAC name is (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID10995036
Molecular FormulaC32H54O4Si
Molecular Weight530.87 g/mol
Exact Mass530.38
IUPAC Name(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one
SMILESCCCCCC(/C=C/C1=C2C/C(=C/CCCCOC3CCCCO3)CC2CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O4Si/c1-7-8-10-16-27(36-37(5,6)32(2,3)4)18-19-28-29-23-25(22-26(29)24-30(28)33)15-11-9-13-20-34-31-17-12-14-21-35-31/h15,18-19,26-27,31H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+
InChIKeyLOAUYYHTXGDTMO-GWEXMFDOSA-N
XLogP8.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.87
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135007884
tert-butyl-dimethyl-[(E)-1-[(5E)-5-[5-(oxan-2-yloxy)pentylidene]-2-trimethylsilyloxy-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]oct-1-en-3-yl]oxysilane
CID 11006551
(1R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 11734178
(Z,1Z)-1-[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(1E,4E)-4-methyl-6-(oxan-2-yloxy)hexa-1,4-dienyl]cyclopentylidene]nonadec-10-en-2-one
CID 21768139

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one (CID 10995036) is (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one is CCCCCC(/C=C/C1=C2C/C(=C/CCCCOC3CCCCO3)CC2CC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is LOAUYYHTXGDTMO-GWEXMFDOSA-N. The full InChI is InChI=1S/C32H54O4Si/c1-7-8-10-16-27(36-37(5,6)32(2,3)4)18-19-28-29-23-25(22-26(29)24-30(28)33)15-11-9-13-20-34-31-17-12-14-21-35-31/h15,18-19,26-27,31H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+.
What are the key properties of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one?
(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 530.87 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 10995036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).