9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one

C18H34O2Si — CID 70060256

IUPAC9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one
SMILESCC(C)(C)C1CCC2(CCC(=O)CC2O[Si](C)(C)C)CC1
InChIInChI=1S/C18H34O2Si/c1-17(2,3)14-7-10-18(11-8-14)12-9-15(19)13-16(18)20-21(4,5)6/h14,16H,7-13H2,1-6H3
InChIKeyBMGSZCOWJXHGAA-UHFFFAOYSA-N
MW310.55 g/mol
LogP5.18
Rot. Bonds2

About 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one

9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one (PubChem CID 70060256) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one
PubChem CID70060256
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one
SMILESCC(C)(C)C1CCC2(CCC(=O)CC2O[Si](C)(C)C)CC1
InChIInChI=1S/C18H34O2Si/c1-17(2,3)14-7-10-18(11-8-14)12-9-15(19)13-16(18)20-21(4,5)6/h14,16H,7-13H2,1-6H3
InChIKeyBMGSZCOWJXHGAA-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
1,2-Dicyclohexyl-1-trimethylsilyloxypentan-3-one
CID 134838782
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 134874795
(5R,6R,9S,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 135019404
(2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one
CID 139117668
(4aSR,8SR,8aSR)-8-((tert-butyldimethylsilyl)oxy)-4a-methyloctahydronaphthalen-1(2H)-one
CID 139192392
(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one
CID 154716089
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 164673506
(4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10245727
(5R,6S,9S,10S)-6-methyl-9-propan-2-yl-10-trimethylsilyloxyspiro[4.5]decan-3-one
CID 11637955
(5R,6R,9S,10S)-6-methyl-9-propan-2-yl-10-trimethylsilyloxyspiro[4.5]decan-3-one
CID 11709156
cis-(2R,5S)-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]cyclohexan-1-one
CID 11727148

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
The IUPAC name of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one (CID 70060256) is 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
The canonical SMILES for 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one is CC(C)(C)C1CCC2(CCC(=O)CC2O[Si](C)(C)C)CC1.
What is the InChIKey of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
The InChIKey is BMGSZCOWJXHGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-17(2,3)14-7-10-18(11-8-14)12-9-15(19)13-16(18)20-21(4,5)6/h14,16H,7-13H2,1-6H3.
What are the key properties of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one has a molecular weight of 310.55 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one is sourced from PubChem (CID 70060256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).