1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one

C16H28O2Si — CID 101198504

IUPAC1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H28O2Si/c1-8-13(17)16(18-19(5,6)7)11-12-9-10-15(16,4)14(12,2)3/h8,12H,1,9-11H2,2-7H3/t12-,15-,16+/m1/s1
InChIKeyBAURQEXZGLWLLX-WQVCFCJDSA-N
MW280.48 g/mol
LogP4.18
Rot. Bonds4

About 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one

1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (PubChem CID 101198504) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
PubChem CID101198504
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H28O2Si/c1-8-13(17)16(18-19(5,6)7)11-12-9-10-15(16,4)14(12,2)3/h8,12H,1,9-11H2,2-7H3/t12-,15-,16+/m1/s1
InChIKeyBAURQEXZGLWLLX-WQVCFCJDSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (CID 101198504) is 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is C=CC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The InChIKey is BAURQEXZGLWLLX-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-8-13(17)16(18-19(5,6)7)11-12-9-10-15(16,4)14(12,2)3/h8,12H,1,9-11H2,2-7H3/t12-,15-,16+/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one has a molecular weight of 280.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is sourced from PubChem (CID 101198504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).