tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane

C22H38O4Si — CID 123343518

IUPACtert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane
SMILESCO[C@@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C22H38O4Si/c1-15(2)10-11-17-21(6,25-17)19-18(23-7)16(12-13-22(19)14-24-22)26-27(8,9)20(3,4)5/h10,12,17-19H,11,13-14H2,1-9H3/t17-,18-,19-,21?,22+/m1/s1
InChIKeyREJIUEDFJJOFTL-IWOVDKSMSA-N
MW394.63 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane

tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane (PubChem CID 123343518) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane
PubChem CID123343518
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Nametert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane
SMILESCO[C@@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C22H38O4Si/c1-15(2)10-11-17-21(6,25-17)19-18(23-7)16(12-13-22(19)14-24-22)26-27(8,9)20(3,4)5/h10,12,17-19H,11,13-14H2,1-9H3/t17-,18-,19-,21?,22+/m1/s1
InChIKeyREJIUEDFJJOFTL-IWOVDKSMSA-N
XLogP5.21
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane (CID 123343518) is tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane is CO[C@@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane?
The InChIKey is REJIUEDFJJOFTL-IWOVDKSMSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-15(2)10-11-17-21(6,25-17)19-18(23-7)16(12-13-22(19)14-24-22)26-27(8,9)20(3,4)5/h10,12,17-19H,11,13-14H2,1-9H3/t17-,18-,19-,21?,22+/m1/s1.
What are the key properties of tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane?
tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane has a molecular weight of 394.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxy]-dimethylsilane is sourced from PubChem (CID 123343518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).