7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione

C21H34O3Si — CID 135069791

IUPAC7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione
SMILESCC(C)(C)[Si](C)(C)OCCC1C2CCCC2=C2CCCC(=O)C1C2=O
InChIInChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-13-12-16-14-8-6-9-15(14)17-10-7-11-18(22)19(16)20(17)23/h14,16,19H,6-13H2,1-5H3
InChIKeyPQNOBXVTCUJRCQ-UHFFFAOYSA-N
MW362.59 g/mol
LogP5.06
Rot. Bonds4

About 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione

7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione (PubChem CID 135069791) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione.

Molecular Properties

Compound Name7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione
PubChem CID135069791
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione
SMILESCC(C)(C)[Si](C)(C)OCCC1C2CCCC2=C2CCCC(=O)C1C2=O
InChIInChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-13-12-16-14-8-6-9-15(14)17-10-7-11-18(22)19(16)20(17)23/h14,16,19H,6-13H2,1-5H3
InChIKeyPQNOBXVTCUJRCQ-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione with MolForge

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Related Compounds

(1R,7R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4-en-6-one
CID 53348302
3-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,5,6,7-hexahydroinden-1-one
CID 135062140
8-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[7.4.1.02,7]tetradec-1-ene-10,14-dione
CID 135066711
9-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-8-hexylbicyclo[4.3.1]dec-6-ene-2,10-dione
CID 135068870
(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
CID 156625575
3-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one
CID 11630967
(3aS,6R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethyl-2,3,3a,6,7,7a-hexahydroinden-1-one
CID 16106999
(4R,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 21724420
(4R,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 21724421
(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione
CID 101070844
(7S,8S,9R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[7.4.1.02,7]tetradec-1-ene-10,14-dione
CID 101070845
(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione
CID 101070846

Frequently Asked Questions

What is the IUPAC name of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione?
The IUPAC name of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione (CID 135069791) is 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione.
What is the SMILES notation for 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione?
The canonical SMILES for 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione is CC(C)(C)[Si](C)(C)OCCC1C2CCCC2=C2CCCC(=O)C1C2=O.
What is the InChIKey of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione?
The InChIKey is PQNOBXVTCUJRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-13-12-16-14-8-6-9-15(14)17-10-7-11-18(22)19(16)20(17)23/h14,16,19H,6-13H2,1-5H3.
What are the key properties of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione?
7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione has a molecular weight of 362.59 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione is sourced from PubChem (CID 135069791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).