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

C16H28N2O2Si — CID 14817759

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2C(=O)C(=[N+]=[N-])CCC12
InChIInChI=1S/C16H28N2O2Si/c1-16(2,3)21(4,5)20-14-8-6-7-12-11(14)9-10-13(18-17)15(12)19/h11-12,14H,6-10H2,1-5H3
InChIKeyRMCFSPBCWIFWOV-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.83
Rot. Bonds2

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

5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 14817759) has the molecular formula C16H28N2O2Si and a molecular weight of 308.50 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID14817759
Molecular FormulaC16H28N2O2Si
Molecular Weight308.50 g/mol
Exact Mass308.19
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2C(=O)C(=[N+]=[N-])CCC12
InChIInChI=1S/C16H28N2O2Si/c1-16(2,3)21(4,5)20-14-8-6-7-12-11(14)9-10-13(18-17)15(12)19/h11-12,14H,6-10H2,1-5H3
InChIKeyRMCFSPBCWIFWOV-UHFFFAOYSA-N
XLogP3.83
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one (CID 14817759) is 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one is CC(C)(C)[Si](C)(C)OC1CCCC2C(=O)C(=[N+]=[N-])CCC12.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is RMCFSPBCWIFWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2Si/c1-16(2,3)21(4,5)20-14-8-6-7-12-11(14)9-10-13(18-17)15(12)19/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 308.50 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 14817759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).