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

C19H30O2Si — CID 135023379

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC2CC(=O)C3=C(C=C21)CCC3
InChIInChI=1S/C19H30O2Si/c1-19(2,3)22(4,5)21-18-10-9-14-12-17(20)15-8-6-7-13(15)11-16(14)18/h11,14,18H,6-10,12H2,1-5H3
InChIKeyAWGBQAKFJVDVFV-UHFFFAOYSA-N
MW318.53 g/mol
LogP5.17
Rot. Bonds2

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

1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one (PubChem CID 135023379) has the molecular formula C19H30O2Si and a molecular weight of 318.53 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one
PubChem CID135023379
Molecular FormulaC19H30O2Si
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC2CC(=O)C3=C(C=C21)CCC3
InChIInChI=1S/C19H30O2Si/c1-19(2,3)22(4,5)21-18-10-9-14-12-17(20)15-8-6-7-13(15)11-16(14)18/h11,14,18H,6-10,12H2,1-5H3
InChIKeyAWGBQAKFJVDVFV-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.17
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

(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-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993791
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993792
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
CID 134967159
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134983111
4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135006289
9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one
CID 135023257
(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
(4S,5S,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835325
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 101052790

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one (CID 135023379) is 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one is CC(C)(C)[Si](C)(C)OC1CCC2CC(=O)C3=C(C=C21)CCC3.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one?
The InChIKey is AWGBQAKFJVDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2Si/c1-19(2,3)22(4,5)21-18-10-9-14-12-17(20)15-8-6-7-13(15)11-16(14)18/h11,14,18H,6-10,12H2,1-5H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one?
1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one has a molecular weight of 318.53 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one is sourced from PubChem (CID 135023379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).