1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one

C16H30O2Si — CID 134997417

IUPAC1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one
SMILESC[C@@H]1C(OCC(=O)C[Si](C)(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H30O2Si/c1-11-14-7-12(16(14,2)3)8-15(11)18-9-13(17)10-19(4,5)6/h11-12,14-15H,7-10H2,1-6H3/t11-,12+,14-,15?/m0/s1
InChIKeyXSJIXOAZTYBFRE-PEZGSVAQSA-N
MW282.50 g/mol
LogP3.98
Rot. Bonds5

About 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one

1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one (PubChem CID 134997417) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one.

Molecular Properties

Compound Name1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one
PubChem CID134997417
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one
SMILESC[C@@H]1C(OCC(=O)C[Si](C)(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H30O2Si/c1-11-14-7-12(16(14,2)3)8-15(11)18-9-13(17)10-19(4,5)6/h11-12,14-15H,7-10H2,1-6H3/t11-,12+,14-,15?/m0/s1
InChIKeyXSJIXOAZTYBFRE-PEZGSVAQSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one?
The IUPAC name of 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one (CID 134997417) is 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one.
What is the SMILES notation for 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one?
The canonical SMILES for 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one is C[C@@H]1C(OCC(=O)C[Si](C)(C)C)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one?
The InChIKey is XSJIXOAZTYBFRE-PEZGSVAQSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-11-14-7-12(16(14,2)3)8-15(11)18-9-13(17)10-19(4,5)6/h11-12,14-15H,7-10H2,1-6H3/t11-,12+,14-,15?/m0/s1.
What are the key properties of 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one?
1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one has a molecular weight of 282.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one is sourced from PubChem (CID 134997417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).