5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione

C31H36O6Si — CID 11421246

IUPAC5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(CC2(C)C(=O)OC(C)(C)OC2=O)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H36O6Si/c1-29(2,3)38(23-16-10-8-11-17-23,24-18-12-9-13-19-24)37-26-22(15-14-20-25(26)34-7)21-31(6)27(32)35-30(4,5)36-28(31)33/h8-20H,21H2,1-7H3
InChIKeyITHXHKIRMBQGDL-UHFFFAOYSA-N
MW532.71 g/mol
LogP5.02
Rot. Bonds7

About 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione

5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione (PubChem CID 11421246) has the molecular formula C31H36O6Si and a molecular weight of 532.71 g/mol. Its IUPAC name is 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione
PubChem CID11421246
Molecular FormulaC31H36O6Si
Molecular Weight532.71 g/mol
Exact Mass532.23
IUPAC Name5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(CC2(C)C(=O)OC(C)(C)OC2=O)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H36O6Si/c1-29(2,3)38(23-16-10-8-11-17-23,24-18-12-9-13-19-24)37-26-22(15-14-20-25(26)34-7)21-31(6)27(32)35-30(4,5)36-28(31)33/h8-20H,21H2,1-7H3
InChIKeyITHXHKIRMBQGDL-UHFFFAOYSA-N
XLogP5.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione (CID 11421246) is 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione is COc1cccc(CC2(C)C(=O)OC(C)(C)OC2=O)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ITHXHKIRMBQGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6Si/c1-29(2,3)38(23-16-10-8-11-17-23,24-18-12-9-13-19-24)37-26-22(15-14-20-25(26)34-7)21-31(6)27(32)35-30(4,5)36-28(31)33/h8-20H,21H2,1-7H3.
What are the key properties of 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione has a molecular weight of 532.71 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11421246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).