(1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one

C21H36O2Si — CID 167311407

IUPAC(1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one
SMILESC=C[C@H]1C(C)(C)CC(=O)[C@]12CCC(O[Si](CC)(CC)CC)=C(C)C2
InChIInChI=1S/C21H36O2Si/c1-8-18-20(6,7)15-19(22)21(18)13-12-17(16(5)14-21)23-24(9-2,10-3)11-4/h8,18H,1,9-15H2,2-7H3/t18-,21-/m0/s1
InChIKeyIRRKKDQBWGIJHX-RXVVDRJESA-N
MW348.60 g/mol
LogP6.25
Rot. Bonds6

About (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one

(1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one (PubChem CID 167311407) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one
PubChem CID167311407
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one
SMILESC=C[C@H]1C(C)(C)CC(=O)[C@]12CCC(O[Si](CC)(CC)CC)=C(C)C2
InChIInChI=1S/C21H36O2Si/c1-8-18-20(6,7)15-19(22)21(18)13-12-17(16(5)14-21)23-24(9-2,10-3)11-4/h8,18H,1,9-15H2,2-7H3/t18-,21-/m0/s1
InChIKeyIRRKKDQBWGIJHX-RXVVDRJESA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.25
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

(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde
CID 11697685
1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 11703011
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 53472949
1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
CID 71518304
1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851
1-[(3aS,4R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-3a-yl]ethanone
CID 102511326
(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one
CID 134836275
(1R,5S,9R)-7-[tert-butyl(dimethyl)silyl]oxytricyclo[7.4.1.01,5]tetradeca-6,10,12-trien-14-one
CID 135004382
(1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde
CID 135086555
(7R,7aR)-3a-but-3-enyl-4,7-dimethyl-5-tri(propan-2-yl)silyloxy-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 166446008
4-([[Tert-butyl(dimethyl)silyl]oxy]methyl)-2-isopropyl-4-methyl-3-vinylcyclopentanone
CID 14136545

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one?
The IUPAC name of (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one (CID 167311407) is (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one.
What is the SMILES notation for (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one?
The canonical SMILES for (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one is C=C[C@H]1C(C)(C)CC(=O)[C@]12CCC(O[Si](CC)(CC)CC)=C(C)C2.
What is the InChIKey of (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one?
The InChIKey is IRRKKDQBWGIJHX-RXVVDRJESA-N. The full InChI is InChI=1S/C21H36O2Si/c1-8-18-20(6,7)15-19(22)21(18)13-12-17(16(5)14-21)23-24(9-2,10-3)11-4/h8,18H,1,9-15H2,2-7H3/t18-,21-/m0/s1.
What are the key properties of (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one?
(1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one has a molecular weight of 348.60 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-ethenyl-2,2,9-trimethyl-8-triethylsilyloxyspiro[4.5]dec-8-en-4-one is sourced from PubChem (CID 167311407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).