[(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane

C18H30OSi — CID 162406242

IUPAC[(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC1=CC2=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H30OSi/c1-7-14-11-12-17(16-10-8-9-15(16)13-14)19-20(5,6)18(2,3)4/h7,9,13,16-17H,1,8,10-12H2,2-6H3/t16-,17+/m1/s1
InChIKeyCNIPNNSCWUJICO-SJORKVTESA-N
MW290.52 g/mol
LogP5.62
Rot. Bonds3

About [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 162406242) has the molecular formula C18H30OSi and a molecular weight of 290.52 g/mol. Its IUPAC name is [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID162406242
Molecular FormulaC18H30OSi
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name[(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC1=CC2=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H30OSi/c1-7-14-11-12-17(16-10-8-9-15(16)13-14)19-20(5,6)18(2,3)4/h7,9,13,16-17H,1,8,10-12H2,2-6H3/t16-,17+/m1/s1
InChIKeyCNIPNNSCWUJICO-SJORKVTESA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-butyl-dimethyl-[(3S,4R)-2-methyl-4-(2-methylprop-1-enyl)octan-3-yl]oxysilane
CID 11045214
tert-butyl-dimethyl-[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxysilane
CID 11077915
[(2E,12R,13S)-13-bicyclo[10.2.1]pentadeca-1(15),2-dienyl]oxy-tert-butyl-dimethylsilane
CID 11302087
triethyl-[[(4S)-4-methyl-3,4,5,6-tetrahydro-2H-azulen-3a-yl]oxy]silane
CID 101571971
triethyl-[[(3R,6R)-3-[(1R)-1-triethylsilyloxyethyl]-1,2,3,4,5,6-hexahydroazulen-6-yl]methoxy]silane
CID 134940845
tert-butyl-dimethyl-[(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-yl]oxysilane
CID 134979489
[(2E)-13-bicyclo[10.2.1]pentadeca-1(15),2-dienyl]oxy-tert-butyl-dimethylsilane
CID 134982478
tert-butyl-[(3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-yl]oxy-dimethylsilane
CID 134983137
tert-butyl-dimethyl-[(5S,6S)-6-(2-methylprop-1-enyl)decan-5-yl]oxysilane
CID 139263530
Zjirwepqyuurip-uhfffaoysa-
CID 23240397
(RS)-3-(1-methyl-2-propenyl)-4-methylidenecyclopent-2-en-1-yl t-butyldimethylsilyl ether
CID 22908410
[(1R)-3-but-3-en-2-yl-4-methylidenecyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 67641290

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane (CID 162406242) is [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane is C=CC1=CC2=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is CNIPNNSCWUJICO-SJORKVTESA-N. The full InChI is InChI=1S/C18H30OSi/c1-7-14-11-12-17(16-10-8-9-15(16)13-14)19-20(5,6)18(2,3)4/h7,9,13,16-17H,1,8,10-12H2,2-6H3/t16-,17+/m1/s1.
What are the key properties of [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 290.52 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S)-7-ethenyl-2,3,3a,4,5,6-hexahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 162406242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).