(1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one

C17H30O3Si — CID 11109695

IUPAC(1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C1\C[C@H]2CC(=O)[C@H](CO)[C@H]2C1
InChIInChI=1S/C17H30O3Si/c1-17(2,3)21(4,5)20-7-6-12-8-13-10-16(19)15(11-18)14(13)9-12/h6,13-15,18H,7-11H2,1-5H3/b12-6+/t13-,14-,15+/m0/s1
InChIKeyNIOGLIJKJBIEBS-GOHRIHQBSA-N
MW310.51 g/mol
LogP3.54
Rot. Bonds4

About (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one

(1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 11109695) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID11109695
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name(1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C1\C[C@H]2CC(=O)[C@H](CO)[C@H]2C1
InChIInChI=1S/C17H30O3Si/c1-17(2,3)21(4,5)20-7-6-12-8-13-10-16(19)15(11-18)14(13)9-12/h6,13-15,18H,7-11H2,1-5H3/b12-6+/t13-,14-,15+/m0/s1
InChIKeyNIOGLIJKJBIEBS-GOHRIHQBSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 11109695) is (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one is CC(C)(C)[Si](C)(C)OC/C=C1\C[C@H]2CC(=O)[C@H](CO)[C@H]2C1.
What is the InChIKey of (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is NIOGLIJKJBIEBS-GOHRIHQBSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-17(2,3)21(4,5)20-7-6-12-8-13-10-16(19)15(11-18)14(13)9-12/h6,13-15,18H,7-11H2,1-5H3/b12-6+/t13-,14-,15+/m0/s1.
What are the key properties of (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
(1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 310.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 11109695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).