(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane

C21H36O2Si — CID 158558064

IUPAC(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane
SMILESCC1(C)[C@H]2CC=C(O[Si](C)(C)C)[C@@H]1C2.CC1(C)[C@H]2CCC(=O)[C@@H]1C2
InChIInChI=1S/C12H22OSi.C9H14O/c1-12(2)9-6-7-11(10(12)8-9)13-14(3,4)5;1-9(2)6-3-4-8(10)7(9)5-6/h7,9-10H,6,8H2,1-5H3;6-7H,3-5H2,1-2H3/t9-,10-;6-,7-/m00/s1
InChIKeyHQNNPBBUZQSSDY-VHFJFJQLSA-N
MW348.60 g/mol
LogP5.80
Rot. Bonds2

About (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane

(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane (PubChem CID 158558064) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane.

Molecular Properties

Compound Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane
PubChem CID158558064
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane
SMILESCC1(C)[C@H]2CC=C(O[Si](C)(C)C)[C@@H]1C2.CC1(C)[C@H]2CCC(=O)[C@@H]1C2
InChIInChI=1S/C12H22OSi.C9H14O/c1-12(2)9-6-7-11(10(12)8-9)13-14(3,4)5;1-9(2)6-3-4-8(10)7(9)5-6/h7,9-10H,6,8H2,1-5H3;6-7H,3-5H2,1-2H3/t9-,10-;6-,7-/m00/s1
InChIKeyHQNNPBBUZQSSDY-VHFJFJQLSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane with MolForge

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Related Compounds

(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
CID 10998207
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
CID 86611523
(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane
CID 142872108
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ol
CID 101193017
6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ol
CID 58426752
trimethyl-[(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)oxy]silane
CID 12771787
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 1201529
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate
CID 141433894
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate
CID 141433890
2-methylidenebicyclo[3.1.1]heptane;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
CID 170851609
(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)methanone
CID 123486756

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane?
The IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane (CID 158558064) is (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane.
What is the SMILES notation for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane?
The canonical SMILES for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane is CC1(C)[C@H]2CC=C(O[Si](C)(C)C)[C@@H]1C2.CC1(C)[C@H]2CCC(=O)[C@@H]1C2.
What is the InChIKey of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane?
The InChIKey is HQNNPBBUZQSSDY-VHFJFJQLSA-N. The full InChI is InChI=1S/C12H22OSi.C9H14O/c1-12(2)9-6-7-11(10(12)8-9)13-14(3,4)5;1-9(2)6-3-4-8(10)7(9)5-6/h7,9-10H,6,8H2,1-5H3;6-7H,3-5H2,1-2H3/t9-,10-;6-,7-/m00/s1.
What are the key properties of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane?
(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane has a molecular weight of 348.60 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane is sourced from PubChem (CID 158558064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).