tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane

C22H36O4Si — CID 134841498

IUPACtert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane
SMILESCOc1ccc([C@@H]2OC[C@@H](C)[C@H](/C=C(\C)CO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C22H36O4Si/c1-16(14-25-27(7,8)22(3,4)5)13-20-17(2)15-24-21(26-20)18-9-11-19(23-6)12-10-18/h9-13,17,20-21H,14-15H2,1-8H3/b16-13+/t17-,20+,21-/m1/s1
InChIKeyOMKYPMWQVBCTGB-JITLWTSSSA-N
MW392.61 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane

tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane (PubChem CID 134841498) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane
PubChem CID134841498
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Nametert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane
SMILESCOc1ccc([C@@H]2OC[C@@H](C)[C@H](/C=C(\C)CO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C22H36O4Si/c1-16(14-25-27(7,8)22(3,4)5)13-20-17(2)15-24-21(26-20)18-9-11-19(23-6)12-10-18/h9-13,17,20-21H,14-15H2,1-8H3/b16-13+/t17-,20+,21-/m1/s1
InChIKeyOMKYPMWQVBCTGB-JITLWTSSSA-N
XLogP5.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.71
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-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane (CID 134841498) is tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane is COc1ccc([C@@H]2OC[C@@H](C)[C@H](/C=C(\C)CO[Si](C)(C)C(C)(C)C)O2)cc1.
What is the InChIKey of tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane?
The InChIKey is OMKYPMWQVBCTGB-JITLWTSSSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-16(14-25-27(7,8)22(3,4)5)13-20-17(2)15-24-21(26-20)18-9-11-19(23-6)12-10-18/h9-13,17,20-21H,14-15H2,1-8H3/b16-13+/t17-,20+,21-/m1/s1.
What are the key properties of tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane?
tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane has a molecular weight of 392.61 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane is sourced from PubChem (CID 134841498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).