[(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C21H40O4Si — CID 10872714

IUPAC[(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOCO[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(C)=CC[C@H]21
InChIInChI=1S/C21H40O4Si/c1-16-8-9-17-18(14-16)20(25-26(6,7)21(2,3)4)11-10-19(17)24-15-23-13-12-22-5/h8,17-20H,9-15H2,1-7H3/t17-,18-,19-,20+/m1/s1
InChIKeyQSWKRINJQUHJRZ-WTGUMLROSA-N
MW384.63 g/mol
LogP5.15
Rot. Bonds8

About [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10872714) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10872714
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name[(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOCO[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(C)=CC[C@H]21
InChIInChI=1S/C21H40O4Si/c1-16-8-9-17-18(14-16)20(25-26(6,7)21(2,3)4)11-10-19(17)24-15-23-13-12-22-5/h8,17-20H,9-15H2,1-7H3/t17-,18-,19-,20+/m1/s1
InChIKeyQSWKRINJQUHJRZ-WTGUMLROSA-N
XLogP5.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 10872714) is [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is COCCOCO[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(C)=CC[C@H]21.
What is the InChIKey of [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is QSWKRINJQUHJRZ-WTGUMLROSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-16-8-9-17-18(14-16)20(25-26(6,7)21(2,3)4)11-10-19(17)24-15-23-13-12-22-5/h8,17-20H,9-15H2,1-7H3/t17-,18-,19-,20+/m1/s1.
What are the key properties of [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 384.63 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,4aR,8aR)-4-(2-methoxyethoxymethoxy)-7-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10872714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).