[(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane

C20H36OSi — CID 134972665

IUPAC[(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1CC[C@H]2C=CCC(C)(C)C[C@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36OSi/c1-9-16-12-13-17-11-10-14-19(5,6)15-20(16,17)21-22(7,8)18(2,3)4/h9-11,16-17H,1,12-15H2,2-8H3/t16-,17+,20+/m0/s1
InChIKeyCFKGNAHEHWDOKL-SQGPQFPESA-N
MW320.59 g/mol
LogP6.34
Rot. Bonds3

About [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane

[(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134972665) has the molecular formula C20H36OSi and a molecular weight of 320.59 g/mol. Its IUPAC name is [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134972665
Molecular FormulaC20H36OSi
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name[(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1CC[C@H]2C=CCC(C)(C)C[C@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36OSi/c1-9-16-12-13-17-11-10-14-19(5,6)15-20(16,17)21-22(7,8)18(2,3)4/h9-11,16-17H,1,12-15H2,2-8H3/t16-,17+,20+/m0/s1
InChIKeyCFKGNAHEHWDOKL-SQGPQFPESA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3R)-2-(2,2-dimethylpent-4-enyl)-3-methyl-1-(2-methylprop-2-enyl)cyclopentyl]oxy-trimethylsilane
CID 10734653
[(1R,3aR,4R,8aS)-1,4-dimethyl-1-triethylsilyloxy-2,3,3a,5,6,8a-hexahydroazulen-4-yl]oxy-triethylsilane
CID 44195359
[(1R,2R,3S)-2-(2,2-dimethylpent-4-enyl)-3-methyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]cyclopentyl]oxy-trimethylsilane
CID 49818552
[(1S,3aR,5E,9aR)-1,8,8-trimethyl-3a-trimethylsilyloxy-2,3,4,7,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-yl]methyl-trimethylsilane
CID 49818553
Tert-butyl-[[7-(2,2-dimethylpent-4-enyl)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-dimethylsilane
CID 134972664
[(1S,2S)-2-ethenyl-1-methyl-3-propan-2-ylidenecyclopentyl]oxy-tri(propan-2-yl)silane
CID 135020043
[(1S,2S,3S)-2-ethenyl-1-methyl-3-prop-1-en-2-ylcyclopentyl]oxy-tri(propan-2-yl)silane
CID 135020044
trimethyl-[[(1R,6S,7R)-6,7,9,9-tetramethyl-7-prop-2-enyl-2-bicyclo[4.2.1]non-2-enyl]oxy]silane
CID 10447896
[(1R,3aR,5Z,9aS)-1,5,8,8-tetramethyl-2,3,4,7,9,9a-hexahydro-1H-cyclopenta[8]annulen-3a-yl]oxy-trimethylsilane
CID 10685252
[(1R,3aS,5Z,9aS)-1,5,8,8-tetramethyl-2,3,4,7,9,9a-hexahydro-1H-cyclopenta[8]annulen-3a-yl]oxy-trimethylsilane
CID 10756251
[(1R,2S,3R)-2-(2,2-dimethylpent-4-enyl)-3-methyl-1-(2-methylprop-2-enyl)cyclopentyl]oxy-trimethylsilane
CID 10805819
[(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane
CID 10902498

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane (CID 134972665) is [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane is C=C[C@H]1CC[C@H]2C=CCC(C)(C)C[C@]21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is CFKGNAHEHWDOKL-SQGPQFPESA-N. The full InChI is InChI=1S/C20H36OSi/c1-9-16-12-13-17-11-10-14-19(5,6)15-20(16,17)21-22(7,8)18(2,3)4/h9-11,16-17H,1,12-15H2,2-8H3/t16-,17+,20+/m0/s1.
What are the key properties of [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane?
[(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 320.59 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134972665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).