1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone

C18H34O2Si — CID 135018526

IUPAC1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
SMILESCC(=O)[C@@]12CCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C18H34O2Si/c1-14(19)18-12-8-7-10-15(18)16(11-9-13-18)20-21(5,6)17(2,3)4/h15-16H,7-13H2,1-6H3/t15-,16-,18-/m0/s1
InChIKeyXXGQWXIAUDXHOQ-BQFCYCMXSA-N
MW310.55 g/mol
LogP5.33
Rot. Bonds3

About 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone

1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone (PubChem CID 135018526) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
PubChem CID135018526
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
SMILESCC(=O)[C@@]12CCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C18H34O2Si/c1-14(19)18-12-8-7-10-15(18)16(11-9-13-18)20-21(5,6)17(2,3)4/h15-16H,7-13H2,1-6H3/t15-,16-,18-/m0/s1
InChIKeyXXGQWXIAUDXHOQ-BQFCYCMXSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.33
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

(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
(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
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 164673506

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone?
The IUPAC name of 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) is 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone.
What is the SMILES notation for 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone?
The canonical SMILES for 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone is CC(=O)[C@@]12CCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC2.
What is the InChIKey of 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone?
The InChIKey is XXGQWXIAUDXHOQ-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14(19)18-12-8-7-10-15(18)16(11-9-13-18)20-21(5,6)17(2,3)4/h15-16H,7-13H2,1-6H3/t15-,16-,18-/m0/s1.
What are the key properties of 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone?
1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone has a molecular weight of 310.55 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone is sourced from PubChem (CID 135018526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).