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

C23H40O4Si — CID 134866000

IUPACtert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane
SMILESCOc1ccc([C@@H]2OC[C@@H](C)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C23H40O4Si/c1-17(15-26-28(7,8)23(3,4)5)9-14-21-18(2)16-25-22(27-21)19-10-12-20(24-6)13-11-19/h10-13,17-18,21-22H,9,14-16H2,1-8H3/t17-,18-,21+,22-/m1/s1
InChIKeyYJBNGIJDNYJKET-RPHTVSPISA-N
MW408.66 g/mol
LogP6.18
Rot. Bonds8

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

tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane (PubChem CID 134866000) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane
PubChem CID134866000
Molecular FormulaC23H40O4Si
Molecular Weight408.66 g/mol
Exact Mass408.27
IUPAC Nametert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane
SMILESCOc1ccc([C@@H]2OC[C@@H](C)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C23H40O4Si/c1-17(15-26-28(7,8)23(3,4)5)9-14-21-18(2)16-25-22(27-21)19-10-12-20(24-6)13-11-19/h10-13,17-18,21-22H,9,14-16H2,1-8H3/t17-,18-,21+,22-/m1/s1
InChIKeyYJBNGIJDNYJKET-RPHTVSPISA-N
XLogP6.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane (CID 134866000) is tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane is COc1ccc([C@@H]2OC[C@@H](C)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)cc1.
What is the InChIKey of tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane?
The InChIKey is YJBNGIJDNYJKET-RPHTVSPISA-N. The full InChI is InChI=1S/C23H40O4Si/c1-17(15-26-28(7,8)23(3,4)5)9-14-21-18(2)16-25-22(27-21)19-10-12-20(24-6)13-11-19/h10-13,17-18,21-22H,9,14-16H2,1-8H3/t17-,18-,21+,22-/m1/s1.
What are the key properties of tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane?
tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane has a molecular weight of 408.66 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane is sourced from PubChem (CID 134866000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).