methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate

C36H42O8Si — CID 172588937

IUPACmethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)c(OCC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)o1
InChIInChI=1S/C36H42O8Si/c1-35(2,3)45(25-16-11-9-12-17-25,26-18-13-10-14-19-26)43-24-36(4,5)23-42-32-27(22-30(33(37)41-8)44-34(32)38)31-28(39-6)20-15-21-29(31)40-7/h9-22H,23-24H2,1-8H3
InChIKeyDQLZXQKTJQZEHQ-UHFFFAOYSA-N
MW630.81 g/mol
LogP6.09
Rot. Bonds12

About methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate

methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate (PubChem CID 172588937) has the molecular formula C36H42O8Si and a molecular weight of 630.81 g/mol. Its IUPAC name is methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate
PubChem CID172588937
Molecular FormulaC36H42O8Si
Molecular Weight630.81 g/mol
Exact Mass630.26
IUPAC Namemethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)c(OCC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)o1
InChIInChI=1S/C36H42O8Si/c1-35(2,3)45(25-16-11-9-12-17-25,26-18-13-10-14-19-26)43-24-36(4,5)23-42-32-27(22-30(33(37)41-8)44-34(32)38)31-28(39-6)20-15-21-29(31)40-7/h9-22H,23-24H2,1-8H3
InChIKeyDQLZXQKTJQZEHQ-UHFFFAOYSA-N
XLogP6.09
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate with MolForge

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Related Compounds

methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-methoxynaphthalene-2-carboxylate
CID 140692804
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxynaphthalene-2-carboxylate
CID 123544517
6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one
CID 150353604
1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethanone
CID 10555524
methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate
CID 163395148
[(E,3R)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyphenyl]pent-1-en-3-yl] acetate
CID 101059127
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11486184
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride
CID 172588761
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid
CID 70073946
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylpentanoate
CID 162445089

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate?
The IUPAC name of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate (CID 172588937) is methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate?
The canonical SMILES for methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate is COC(=O)c1cc(-c2c(OC)cccc2OC)c(OCC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)o1.
What is the InChIKey of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate?
The InChIKey is DQLZXQKTJQZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O8Si/c1-35(2,3)45(25-16-11-9-12-17-25,26-18-13-10-14-19-26)43-24-36(4,5)23-42-32-27(22-30(33(37)41-8)44-34(32)38)31-28(39-6)20-15-21-29(31)40-7/h9-22H,23-24H2,1-8H3.
What are the key properties of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate?
methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate has a molecular weight of 630.81 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate is sourced from PubChem (CID 172588937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).