tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane

C35H50O8Si2 — CID 23643263

IUPACtert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane
SMILESCOCOc1c(OCOC)c(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2c(c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1)OCO2
InChIInChI=1S/C35H50O8Si2/c1-34(2,3)44(9,10)42-26-17-13-24(14-18-26)28-30(38-21-36-7)31(39-22-37-8)29(33-32(28)40-23-41-33)25-15-19-27(20-16-25)43-45(11,12)35(4,5)6/h13-20H,21-23H2,1-12H3
InChIKeyXOCPIQJOHUDNCS-UHFFFAOYSA-N
MW654.95 g/mol
LogP9.48
Rot. Bonds12

About tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane

tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane (PubChem CID 23643263) has the molecular formula C35H50O8Si2 and a molecular weight of 654.95 g/mol. Its IUPAC name is tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane
PubChem CID23643263
Molecular FormulaC35H50O8Si2
Molecular Weight654.95 g/mol
Exact Mass654.30
IUPAC Nametert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane
SMILESCOCOc1c(OCOC)c(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2c(c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1)OCO2
InChIInChI=1S/C35H50O8Si2/c1-34(2,3)44(9,10)42-26-17-13-24(14-18-26)28-30(38-21-36-7)31(39-22-37-8)29(33-32(28)40-23-41-33)25-15-19-27(20-16-25)43-45(11,12)35(4,5)6/h13-20H,21-23H2,1-12H3
InChIKeyXOCPIQJOHUDNCS-UHFFFAOYSA-N
XLogP9.48
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.95
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane (CID 23643263) is tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane is COCOc1c(OCOC)c(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2c(c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1)OCO2.
What is the InChIKey of tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane?
The InChIKey is XOCPIQJOHUDNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O8Si2/c1-34(2,3)44(9,10)42-26-17-13-24(14-18-26)28-30(38-21-36-7)31(39-22-37-8)29(33-32(28)40-23-41-33)25-15-19-27(20-16-25)43-45(11,12)35(4,5)6/h13-20H,21-23H2,1-12H3.
What are the key properties of tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane?
tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane has a molecular weight of 654.95 g/mol, XLogP of 9.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5,6-bis(methoxymethoxy)-1,3-benzodioxol-4-yl]phenoxy]-dimethylsilane is sourced from PubChem (CID 23643263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).