[(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane

C26H42O5SSi — CID 10255206

IUPAC[(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](S(=O)c1ccccc1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O5SSi/c1-26(2,3)33(5,6)31-25-18-21(32(27)20-10-8-7-9-11-20)12-13-22-23(25)14-15-24(22)30-19-29-17-16-28-4/h7-13,21-25H,14-19H2,1-6H3/t21-,22-,23-,24+,25+,32?/m1/s1
InChIKeyIQJLFWSLLSAAET-FHTHBJPBSA-N
MW494.77 g/mol
LogP5.55
Rot. Bonds10

About [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane

[(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10255206) has the molecular formula C26H42O5SSi and a molecular weight of 494.77 g/mol. Its IUPAC name is [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10255206
Molecular FormulaC26H42O5SSi
Molecular Weight494.77 g/mol
Exact Mass494.25
IUPAC Name[(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](S(=O)c1ccccc1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O5SSi/c1-26(2,3)33(5,6)31-25-18-21(32(27)20-10-8-7-9-11-20)12-13-22-23(25)14-15-24(22)30-19-29-17-16-28-4/h7-13,21-25H,14-19H2,1-6H3/t21-,22-,23-,24+,25+,32?/m1/s1
InChIKeyIQJLFWSLLSAAET-FHTHBJPBSA-N
XLogP5.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane (CID 10255206) is [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](S(=O)c1ccccc1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IQJLFWSLLSAAET-FHTHBJPBSA-N. The full InChI is InChI=1S/C26H42O5SSi/c1-26(2,3)33(5,6)31-25-18-21(32(27)20-10-8-7-9-11-20)12-13-22-23(25)14-15-24(22)30-19-29-17-16-28-4/h7-13,21-25H,14-19H2,1-6H3/t21-,22-,23-,24+,25+,32?/m1/s1.
What are the key properties of [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 494.77 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4S,6S,8aR)-6-(benzenesulfinyl)-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10255206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).