(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

C32H56O4Si — CID 11734178

IUPAC(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
SMILESCCCCCC(/C=C/[C@H]1C(=O)C[C@@H]2C/C(=C\CCCCOC3CCCCO3)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O4Si/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/h15,18-19,26-29,31H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+/t26-,27?,28+,29-,31?/m0/s1
InChIKeyDACITOLIISKBIB-JWBHKJFWSA-N
MW532.88 g/mol
LogP8.77
Rot. Bonds14

About (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

(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 (PubChem CID 11734178) has the molecular formula C32H56O4Si and a molecular weight of 532.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11734178
Molecular FormulaC32H56O4Si
Molecular Weight532.88 g/mol
Exact Mass532.39
IUPAC Name(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
SMILESCCCCCC(/C=C/[C@H]1C(=O)C[C@@H]2C/C(=C\CCCCOC3CCCCO3)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O4Si/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/h15,18-19,26-29,31H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+/t26-,27?,28+,29-,31?/m0/s1
InChIKeyDACITOLIISKBIB-JWBHKJFWSA-N
XLogP8.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 58.77
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC(/C=C/[C@H]1C(=O)C[C@@H]2C/C(=C\CCCCOC3CCCCO3)C[C@@H]21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is DACITOLIISKBIB-JWBHKJFWSA-N. The full InChI is InChI=1S/C32H56O4Si/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/h15,18-19,26-29,31H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+/t26-,27?,28+,29-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.88 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).