(3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one

C20H34O2Si — CID 10711811

IUPAC(3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one
SMILESCC1(C)/C=C2C(=C/O[Si](C)(C)C(C)(C)C)/CCC/2CC(=O)CC1
InChIInChI=1S/C20H34O2Si/c1-19(2,3)23(6,7)22-14-16-9-8-15-12-17(21)10-11-20(4,5)13-18(15)16/h13-15H,8-12H2,1-7H3/b16-14+,18-13+
InChIKeyJSQVWGQQMICJDO-LQIPXAKMSA-N
MW334.58 g/mol
LogP6.01
Rot. Bonds2

About (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one

(3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one (PubChem CID 10711811) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one.

Molecular Properties

Compound Name(3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one
PubChem CID10711811
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one
SMILESCC1(C)/C=C2C(=C/O[Si](C)(C)C(C)(C)C)/CCC/2CC(=O)CC1
InChIInChI=1S/C20H34O2Si/c1-19(2,3)23(6,7)22-14-16-9-8-15-12-17(21)10-11-20(4,5)13-18(15)16/h13-15H,8-12H2,1-7H3/b16-14+,18-13+
InChIKeyJSQVWGQQMICJDO-LQIPXAKMSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one?
The IUPAC name of (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one (CID 10711811) is (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one.
What is the SMILES notation for (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one?
The canonical SMILES for (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one is CC1(C)/C=C2C(=C/O[Si](C)(C)C(C)(C)C)/CCC/2CC(=O)CC1.
What is the InChIKey of (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one?
The InChIKey is JSQVWGQQMICJDO-LQIPXAKMSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-19(2,3)23(6,7)22-14-16-9-8-15-12-17(21)10-11-20(4,5)13-18(15)16/h13-15H,8-12H2,1-7H3/b16-14+,18-13+.
What are the key properties of (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one?
(3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one has a molecular weight of 334.58 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aE)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5,5-dimethyl-1,2,6,7,9,9a-hexahydrocyclopenta[8]annulen-8-one is sourced from PubChem (CID 10711811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).