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

C17H32O2Si — CID 139192392

IUPAC(4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C17H32O2Si/c1-16(2,3)20(5,6)19-14-10-8-12-17(4)11-7-9-13(18)15(14)17/h14-15H,7-12H2,1-6H3/t14-,15+,17+/m0/s1
InChIKeySTCJTCXLRNUNQP-ZMSDIMECSA-N
MW296.53 g/mol
LogP4.94
Rot. Bonds2

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

(4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 139192392) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID139192392
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C17H32O2Si/c1-16(2,3)20(5,6)19-14-10-8-12-17(4)11-7-9-13(18)15(14)17/h14-15H,7-12H2,1-6H3/t14-,15+,17+/m0/s1
InChIKeySTCJTCXLRNUNQP-ZMSDIMECSA-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'}

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Related Compounds

(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(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
(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
(5R,6R,9S,10R)-3,6-dimethyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 25022876
(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 53242593
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
(5S,6S,9R,10S)-3,6-dimethyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 135014472
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
(5R,6R,9S,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 135019404
(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one
CID 154716089

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 139192392) is (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)CCCC(=O)[C@H]12.
What is the InChIKey of (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is STCJTCXLRNUNQP-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-16(2,3)20(5,6)19-14-10-8-12-17(4)11-7-9-13(18)15(14)17/h14-15H,7-12H2,1-6H3/t14-,15+,17+/m0/s1.
What are the key properties of (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-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 (4aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 139192392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).