(1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H20O2Si — CID 100975772

IUPAC(1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2([Si](C)(C)C)C=C[C@@H]1O2
InChIInChI=1S/C12H20O2Si/c1-8-10-6-7-12(14-10,15(3,4)5)9(2)11(8)13/h6-10H,1-5H3/t8-,9-,10-,12+/m0/s1
InChIKeyCTOQQTWAXWHABW-QFOLPQNPSA-N
MW224.38 g/mol
LogP2.41
Rot. Bonds1

About (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100975772) has the molecular formula C12H20O2Si and a molecular weight of 224.38 g/mol. Its IUPAC name is (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100975772
Molecular FormulaC12H20O2Si
Molecular Weight224.38 g/mol
Exact Mass224.12
IUPAC Name(1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2([Si](C)(C)C)C=C[C@@H]1O2
InChIInChI=1S/C12H20O2Si/c1-8-10-6-7-12(14-10,15(3,4)5)9(2)11(8)13/h6-10H,1-5H3/t8-,9-,10-,12+/m0/s1
InChIKeyCTOQQTWAXWHABW-QFOLPQNPSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.38
LogP ≤ 52.41
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'}

Analyze (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11393178
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
2,2-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413229
(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102096337
1-[(1R,2R,4R,5S)-2,4-dimethyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]propan-2-one
CID 134879242
(1S,2S,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897836
(1S,5S)-2,4-dimethyl-1-trimethylgermyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134979179
CID 10419537
CID 10419537

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100975772) is (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@]2([Si](C)(C)C)C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is CTOQQTWAXWHABW-QFOLPQNPSA-N. The full InChI is InChI=1S/C12H20O2Si/c1-8-10-6-7-12(14-10,15(3,4)5)9(2)11(8)13/h6-10H,1-5H3/t8-,9-,10-,12+/m0/s1.
What are the key properties of (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 224.38 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-2,4-dimethyl-1-trimethylsilyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100975772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).