tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane

C20H40O4Si — CID 172571390

IUPACtert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
SMILESCCOC(C)O[C@H]1C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-11-21-15(4)22-17-12-19(8)16(13-20(17,24-19)14(2)3)23-25(9,10)18(5,6)7/h14-17H,11-13H2,1-10H3/t15?,16-,17+,19+,20-/m1/s1
InChIKeySPHDPPSEZQNHPW-ZBYRLKQASA-N
MW372.62 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane (PubChem CID 172571390) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
PubChem CID172571390
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Nametert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
SMILESCCOC(C)O[C@H]1C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-11-21-15(4)22-17-12-19(8)16(13-20(17,24-19)14(2)3)23-25(9,10)18(5,6)7/h14-17H,11-13H2,1-10H3/t15?,16-,17+,19+,20-/m1/s1
InChIKeySPHDPPSEZQNHPW-ZBYRLKQASA-N
XLogP5.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane (CID 172571390) is tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane is CCOC(C)O[C@H]1C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane?
The InChIKey is SPHDPPSEZQNHPW-ZBYRLKQASA-N. The full InChI is InChI=1S/C20H40O4Si/c1-11-21-15(4)22-17-12-19(8)16(13-20(17,24-19)14(2)3)23-25(9,10)18(5,6)7/h14-17H,11-13H2,1-10H3/t15?,16-,17+,19+,20-/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane has a molecular weight of 372.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane is sourced from PubChem (CID 172571390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).