1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one

C18H32O2Si — CID 11758655

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one
SMILESCC1=C2C(O[Si](C)(C)C(C)(C)C)CCCC2C(=O)CCC1
InChIInChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h14,16H,7-12H2,1-6H3
InChIKeyCVRXKTZMRCUSAA-UHFFFAOYSA-N
MW308.54 g/mol
LogP5.25
Rot. Bonds2

About 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one

1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one (PubChem CID 11758655) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one
PubChem CID11758655
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one
SMILESCC1=C2C(O[Si](C)(C)C(C)(C)C)CCCC2C(=O)CCC1
InChIInChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h14,16H,7-12H2,1-6H3
InChIKeyCVRXKTZMRCUSAA-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one (CID 11758655) is 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one is CC1=C2C(O[Si](C)(C)C(C)(C)C)CCCC2C(=O)CCC1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one?
The InChIKey is CVRXKTZMRCUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h14,16H,7-12H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one?
1-[tert-butyl(dimethyl)silyl]oxy-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one has a molecular weight of 308.54 g/mol, XLogP of 5.25, 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-9-methyl-1,2,3,4,4a,6,7,8-octahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 11758655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).