tert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane

C20H40O4Si — CID 170702891

IUPACtert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
SMILESCCOC(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C20H40O4Si/c1-11-21-15(4)22-17-16(23-25(9,10)18(5,6)7)19(8)12-13-20(17,24-19)14(2)3/h14-17H,11-13H2,1-10H3/t15?,16-,17-,19+,20+/m1/s1
InChIKeySCMLLUSUZJNFHI-XQFXJUAJSA-N
MW372.62 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane (PubChem CID 170702891) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,3R,4S)-3-(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,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
PubChem CID170702891
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Nametert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
SMILESCCOC(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C20H40O4Si/c1-11-21-15(4)22-17-16(23-25(9,10)18(5,6)7)19(8)12-13-20(17,24-19)14(2)3/h14-17H,11-13H2,1-10H3/t15?,16-,17-,19+,20+/m1/s1
InChIKeySCMLLUSUZJNFHI-XQFXJUAJSA-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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Related Compounds

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
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol
CID 11124377
1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one
CID 46896241
tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
CID 10507121
(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol
CID 124867138
tert-butyl-[(1R)-4-(1-ethoxyethoxy)-3-(3-trimethylsilylprop-2-ynoxymethyl)cyclopent-2-en-1-yl]oxy-dimethylsilane
CID 139787655
3-(1-ethoxyethoxy)oxetane
CID 13153906
3-[(1S)-1-ethoxyethoxy]oxetane
CID 86317317
1,1-diethoxyethane;sulfane
CID 87563963
[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)cyclopentyl]-ethoxymethanol
CID 90858237
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
[(7S,7aS,7bR)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[g]inden-7-yl]oxy-tert-butyl-dimethylsilane
CID 24755647

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,3R,4S)-3-(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,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane (CID 170702891) is tert-butyl-[[(1S,2R,3R,4S)-3-(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,3R,4S)-3-(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,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane is CCOC(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CC[C@@]1(C(C)C)O2.
What is the InChIKey of tert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane?
The InChIKey is SCMLLUSUZJNFHI-XQFXJUAJSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-11-21-15(4)22-17-16(23-25(9,10)18(5,6)7)19(8)12-13-20(17,24-19)14(2)3/h14-17H,11-13H2,1-10H3/t15?,16-,17-,19+,20+/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2R,3R,4S)-3-(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,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane is sourced from PubChem (CID 170702891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).