11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one

C21H36O2Si — CID 78148806

IUPAC11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCC1(C)CC2C3C(=O)CC(C)(C=C3CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-13-14-9-21(6)12-17(22)18(14)15-10-20(4,5)11-16(15)21/h9,15-16,18H,10-13H2,1-8H3
InChIKeySSEDLKQEEVRNIT-UHFFFAOYSA-N
MW348.60 g/mol
LogP5.60
Rot. Bonds3

About 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one

11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 78148806) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID78148806
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCC1(C)CC2C3C(=O)CC(C)(C=C3CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-13-14-9-21(6)12-17(22)18(14)15-10-20(4,5)11-16(15)21/h9,15-16,18H,10-13H2,1-8H3
InChIKeySSEDLKQEEVRNIT-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dehydroepiandrosterone, (E)-, TBDMS derivative
CID 524940
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3-tert-Butyldimethylsilyloxy Pregnenolone
CID 10884505
(3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one
CID 10993121
(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 58711010
3beta-(Tert-butyldimethylsilyloxy)-21-norcholest-5-en-20-one
CID 156596291
11beta-Fluoro-7alpha-(5-tert-butyl-dimethylsilyloxypentyl)oestr-4-ene-3,17-dione
CID 15870660
(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57232586
5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58808029
(5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70423611
(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 155648424
trans-Dehydroandrosterone, trimethylsilyl ether
CID 524941

Frequently Asked Questions

What is the IUPAC name of 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one (CID 78148806) is 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one is CC1(C)CC2C3C(=O)CC(C)(C=C3CO[Si](C)(C)C(C)(C)C)C2C1.
What is the InChIKey of 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is SSEDLKQEEVRNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-13-14-9-21(6)12-17(22)18(14)15-10-20(4,5)11-16(15)21/h9,15-16,18H,10-13H2,1-8H3.
What are the key properties of 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one has a molecular weight of 348.60 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 78148806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).