9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one

C20H32O2Si — CID 135023257

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2CC(=O)C3=C(C=C21)CCC3
InChIInChI=1S/C20H32O2Si/c1-20(2,3)23(4,5)22-19-11-7-9-15-13-18(21)16-10-6-8-14(16)12-17(15)19/h12,15,19H,6-11,13H2,1-5H3
InChIKeyUQHOLAVBVJICHB-UHFFFAOYSA-N
MW332.56 g/mol
LogP5.56
Rot. Bonds2

About 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one

9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one (PubChem CID 135023257) has the molecular formula C20H32O2Si and a molecular weight of 332.56 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one
PubChem CID135023257
Molecular FormulaC20H32O2Si
Molecular Weight332.56 g/mol
Exact Mass332.22
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2CC(=O)C3=C(C=C21)CCC3
InChIInChI=1S/C20H32O2Si/c1-20(2,3)23(4,5)22-19-11-7-9-15-13-18(21)16-10-6-8-14(16)12-17(15)19/h12,15,19H,6-11,13H2,1-5H3
InChIKeyUQHOLAVBVJICHB-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 55.56
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

(4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one
CID 15422439
(1R,7R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4-en-6-one
CID 53348302
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-4,5,7,7a-tetrahydro-1H-inden-2-one
CID 134859694
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
1-[Tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one
CID 135023379
(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one
CID 135023641
(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one
CID 166445993
1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone
CID 10043614
(1R,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10549535
(4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10708962
(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one
CID 10783117

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one (CID 135023257) is 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one is CC(C)(C)[Si](C)(C)OC1CCCC2CC(=O)C3=C(C=C21)CCC3.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one?
The InChIKey is UQHOLAVBVJICHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2Si/c1-20(2,3)23(4,5)22-19-11-7-9-15-13-18(21)16-10-6-8-14(16)12-17(15)19/h12,15,19H,6-11,13H2,1-5H3.
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one?
9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one has a molecular weight of 332.56 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one is sourced from PubChem (CID 135023257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).