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

C17H30O2Si — CID 138970506

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2CCCCCC2C(O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C17H30O2Si/c1-12-13-10-8-7-9-11-14(13)16(15(12)18)19-20(5,6)17(2,3)4/h14,16H,7-11H2,1-6H3
InChIKeyIEQDTUSTEHQOIX-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.86
Rot. Bonds2

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

1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 138970506) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID138970506
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2CCCCCC2C(O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C17H30O2Si/c1-12-13-10-8-7-9-11-14(13)16(15(12)18)19-20(5,6)17(2,3)4/h14,16H,7-11H2,1-6H3
InChIKeyIEQDTUSTEHQOIX-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 138970506) is 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is CC1=C2CCCCCC2C(O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is IEQDTUSTEHQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-12-13-10-8-7-9-11-14(13)16(15(12)18)19-20(5,6)17(2,3)4/h14,16H,7-11H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has a molecular weight of 294.51 g/mol, XLogP of 4.86, 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-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 138970506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).