(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

C17H32O2Si — CID 10424674

IUPAC(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H]2CCC(=O)C[C@]21C
InChIInChI=1S/C17H32O2Si/c1-16(2,3)20(5,6)19-15-9-7-8-13-10-11-14(18)12-17(13,15)4/h13,15H,7-12H2,1-6H3/t13-,15-,17-/m1/s1
InChIKeyZOEQINZCYPMZOA-FRFSOERESA-N
MW296.53 g/mol
LogP4.94
Rot. Bonds2

About (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (PubChem CID 10424674) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
PubChem CID10424674
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H]2CCC(=O)C[C@]21C
InChIInChI=1S/C17H32O2Si/c1-16(2,3)20(5,6)19-15-9-7-8-13-10-11-14(18)12-17(13,15)4/h13,15H,7-12H2,1-6H3/t13-,15-,17-/m1/s1
InChIKeyZOEQINZCYPMZOA-FRFSOERESA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one with MolForge

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Related Compounds

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 11807310
(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(4aR,5R,8R,8aR)-5-(tert-Butyl-dimethylsilyl)oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-?hexahydro-1H-naphthalen-2-one
CID 178310
(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10572730
(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10928064
trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 11097207
(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one
CID 11257930
(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
(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
CID 134955928
1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
CID 135018526
(4aSR,8SR,8aSR)-8-((tert-butyldimethylsilyl)oxy)-4a-methyloctahydronaphthalen-1(2H)-one
CID 139192392
(3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
CID 155935116

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The IUPAC name of (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (CID 10424674) is (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.
What is the SMILES notation for (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The canonical SMILES for (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H]2CCC(=O)C[C@]21C.
What is the InChIKey of (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The InChIKey is ZOEQINZCYPMZOA-FRFSOERESA-N. The full InChI is InChI=1S/C17H32O2Si/c1-16(2,3)20(5,6)19-15-9-7-8-13-10-11-14(18)12-17(13,15)4/h13,15H,7-12H2,1-6H3/t13-,15-,17-/m1/s1.
What are the key properties of (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one has a molecular weight of 296.53 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is sourced from PubChem (CID 10424674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).