methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate

C35H45IO13Si — CID 45257693

IUPACmethyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1Oc1cc(CO[Si](C)(C)C(C)(C)C)cc(OC(=O)c2cc(OC)c(OC)c(OC)c2I)c1OC
InChIInChI=1S/C35H45IO13Si/c1-35(2,3)50(12,13)47-18-19-14-24(48-27-21(33(37)46-11)17-23(40-5)30(43-8)32(27)45-10)28(41-6)25(15-19)49-34(38)20-16-22(39-4)29(42-7)31(44-9)26(20)36/h14-17H,18H2,1-13H3
InChIKeyGFACOMAGFRTEAL-UHFFFAOYSA-N
MW828.72 g/mol
LogP7.67
Rot. Bonds15

About methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate

methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate (PubChem CID 45257693) has the molecular formula C35H45IO13Si and a molecular weight of 828.72 g/mol. Its IUPAC name is methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate
PubChem CID45257693
Molecular FormulaC35H45IO13Si
Molecular Weight828.72 g/mol
Exact Mass828.17
IUPAC Namemethyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1Oc1cc(CO[Si](C)(C)C(C)(C)C)cc(OC(=O)c2cc(OC)c(OC)c(OC)c2I)c1OC
InChIInChI=1S/C35H45IO13Si/c1-35(2,3)50(12,13)47-18-19-14-24(48-27-21(33(37)46-11)17-23(40-5)30(43-8)32(27)45-10)28(41-6)25(15-19)49-34(38)20-16-22(39-4)29(42-7)31(44-9)26(20)36/h14-17H,18H2,1-13H3
InChIKeyGFACOMAGFRTEAL-UHFFFAOYSA-N
XLogP7.67
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.72
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate?
The IUPAC name of methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate (CID 45257693) is methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate.
What is the SMILES notation for methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate?
The canonical SMILES for methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1Oc1cc(CO[Si](C)(C)C(C)(C)C)cc(OC(=O)c2cc(OC)c(OC)c(OC)c2I)c1OC.
What is the InChIKey of methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate?
The InChIKey is GFACOMAGFRTEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45IO13Si/c1-35(2,3)50(12,13)47-18-19-14-24(48-27-21(33(37)46-11)17-23(40-5)30(43-8)32(27)45-10)28(41-6)25(15-19)49-34(38)20-16-22(39-4)29(42-7)31(44-9)26(20)36/h14-17H,18H2,1-13H3.
What are the key properties of methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate?
methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate has a molecular weight of 828.72 g/mol, XLogP of 7.67, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 45257693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).