(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one

C17H28O4Si — CID 11336304

IUPAC(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C(/O[Si](C)(C)C)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C17H28O4Si/c1-8-15(21-22(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,19-3)20-4/h8-9,12-14H,10H2,1-7H3/b15-8+/t12-,13-,14-/m1/s1
InChIKeyAPYYWGZRYZIKKG-LOFFPDMDSA-N
MW324.49 g/mol
LogP3.51
Rot. Bonds5

About (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one

(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11336304) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
PubChem CID11336304
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C(/O[Si](C)(C)C)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C17H28O4Si/c1-8-15(21-22(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,19-3)20-4/h8-9,12-14H,10H2,1-7H3/b15-8+/t12-,13-,14-/m1/s1
InChIKeyAPYYWGZRYZIKKG-LOFFPDMDSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
CID 102020096
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 101086296
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
CID 100969480
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15418708
methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 132567804
methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
CID 15425726
methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11141116
methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425725
(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10849484

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one (CID 11336304) is (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one is C/C=C(/O[Si](C)(C)C)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is APYYWGZRYZIKKG-LOFFPDMDSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-8-15(21-22(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,19-3)20-4/h8-9,12-14H,10H2,1-7H3/b15-8+/t12-,13-,14-/m1/s1.
What are the key properties of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 324.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11336304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).