tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane

C26H44O4Si — CID 24884891

IUPACtert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C
InChIInChI=1S/C26H44O4Si/c1-11-23(30-31(9,10)26(5,6)7)18(2)16-19(3)24-20(4)17-28-25(29-24)21-12-14-22(27-8)15-13-21/h11-15,18-20,23-25H,1,16-17H2,2-10H3/t18-,19+,20+,23-,24+,25?/m1/s1
InChIKeyIFYBEZLWSNDYME-IONVWCAHSA-N
MW448.72 g/mol
LogP6.98
Rot. Bonds9

About tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane

tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane (PubChem CID 24884891) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane
PubChem CID24884891
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Nametert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C
InChIInChI=1S/C26H44O4Si/c1-11-23(30-31(9,10)26(5,6)7)18(2)16-19(3)24-20(4)17-28-25(29-24)21-12-14-22(27-8)15-13-21/h11-15,18-20,23-25H,1,16-17H2,2-10H3/t18-,19+,20+,23-,24+,25?/m1/s1
InChIKeyIFYBEZLWSNDYME-IONVWCAHSA-N
XLogP6.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.98
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane (CID 24884891) is tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C.
What is the InChIKey of tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane?
The InChIKey is IFYBEZLWSNDYME-IONVWCAHSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-11-23(30-31(9,10)26(5,6)7)18(2)16-19(3)24-20(4)17-28-25(29-24)21-12-14-22(27-8)15-13-21/h11-15,18-20,23-25H,1,16-17H2,2-10H3/t18-,19+,20+,23-,24+,25?/m1/s1.
What are the key properties of tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane has a molecular weight of 448.72 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 24884891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).