[(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane

C18H34OSi — CID 10902498

IUPAC[(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1CC[C@@H]2[C@H]1C=CCC[C@]2(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34OSi/c1-14-11-12-16-15(14)10-8-9-13-18(16,5)19-20(6,7)17(2,3)4/h8,10,14-16H,9,11-13H2,1-7H3/t14-,15-,16+,18-/m0/s1
InChIKeyYKPNBOQKCGYPCZ-CUSZFKRNSA-N
MW294.56 g/mol
LogP5.78
Rot. Bonds2

About [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane

[(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10902498) has the molecular formula C18H34OSi and a molecular weight of 294.56 g/mol. Its IUPAC name is [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10902498
Molecular FormulaC18H34OSi
Molecular Weight294.56 g/mol
Exact Mass294.24
IUPAC Name[(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1CC[C@@H]2[C@H]1C=CCC[C@]2(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34OSi/c1-14-11-12-16-15(14)10-8-9-13-18(16,5)19-20(6,7)17(2,3)4/h8,10,14-16H,9,11-13H2,1-7H3/t14-,15-,16+,18-/m0/s1
InChIKeyYKPNBOQKCGYPCZ-CUSZFKRNSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.56
LogP ≤ 55.78
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

[(1R,3aR,4R,8aS)-1,4-dimethyl-1-triethylsilyloxy-2,3,3a,5,6,8a-hexahydroazulen-4-yl]oxy-triethylsilane
CID 44195359
[(3R,3aR,8aS)-3-ethenyl-5,5-dimethyl-1,2,3,4,6,8a-hexahydroazulen-3a-yl]oxy-tert-butyl-dimethylsilane
CID 134972665
[(1R,2R,4S)-3-[(Z)-hept-2-enyl]-4-methyl-2-(3-methylbutyl)cyclopentyl]oxy-trimethylsilane
CID 58918222
[(1R,2R,3S,4S)-3-[(Z)-hept-2-enyl]-4-methyl-2-(3-methylbutyl)cyclopentyl]oxy-trimethylsilane
CID 58918234
[1-[(6Z,8aR,9S,10R,11aS)-10-methyl-2-methylidene-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-9-yl]-3-methyloctan-3-yl]oxy-tert-butyl-dimethylsilane
CID 68031901
6-[2-[2,4-Bis(ethenyl)cyclopentyl]ethyl]-2,2,3,3,6-pentamethyloxadisilinane
CID 70118114
3-(2-Bicyclo[2.2.1]hept-5-enyl)propoxy-dibutylsilane
CID 123162334
2-(2-Bicyclo[2.2.1]hept-5-enyl)ethoxy-dibutylsilane
CID 123461020
4-(2-Bicyclo[2.2.1]hept-5-enyl)butoxy-dipropylsilane
CID 123584449
4-(2-Bicyclo[2.2.1]hept-5-enyl)butoxy-di(propan-2-yl)silane
CID 123768478
[2-butyl-1-[(E)-3-tributylstannylprop-1-enyl]cyclopentyl]oxy-trimethylsilane
CID 158318058
4-(2-Bicyclo[2.2.1]hept-5-enyl)butan-2-yloxy-dipropylsilane
CID 173198480

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane (CID 10902498) is [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane is C[C@H]1CC[C@@H]2[C@H]1C=CCC[C@]2(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YKPNBOQKCGYPCZ-CUSZFKRNSA-N. The full InChI is InChI=1S/C18H34OSi/c1-14-11-12-16-15(14)10-8-9-13-18(16,5)19-20(6,7)17(2,3)4/h8,10,14-16H,9,11-13H2,1-7H3/t14-,15-,16+,18-/m0/s1.
What are the key properties of [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 294.56 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10902498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).