2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde

C40H62O7Si3 — CID 21049209

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde
SMILESCOc1cc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(OC)c(O[Si](C)(C)C(C)(C)C)c1-c1ccc(OCC=O)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C40H62O7Si3/c1-38(2,3)48(12,13)45-30-21-18-28(19-22-30)31-27-34(42-10)35(37(36(31)43-11)47-50(16,17)40(7,8)9)29-20-23-32(44-25-24-41)33(26-29)46-49(14,15)39(4,5)6/h18-24,26-27H,25H2,1-17H3
InChIKeyUHKQGZWKIZIYHE-UHFFFAOYSA-N
MW739.19 g/mol
LogP11.77
Rot. Bonds13

About 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde

2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde (PubChem CID 21049209) has the molecular formula C40H62O7Si3 and a molecular weight of 739.19 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde
PubChem CID21049209
Molecular FormulaC40H62O7Si3
Molecular Weight739.19 g/mol
Exact Mass738.38
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde
SMILESCOc1cc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(OC)c(O[Si](C)(C)C(C)(C)C)c1-c1ccc(OCC=O)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C40H62O7Si3/c1-38(2,3)48(12,13)45-30-21-18-28(19-22-30)31-27-34(42-10)35(37(36(31)43-11)47-50(16,17)40(7,8)9)29-20-23-32(44-25-24-41)33(26-29)46-49(14,15)39(4,5)6/h18-24,26-27H,25H2,1-17H3
InChIKeyUHKQGZWKIZIYHE-UHFFFAOYSA-N
XLogP11.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.19
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde (CID 21049209) is 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde is COc1cc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(OC)c(O[Si](C)(C)C(C)(C)C)c1-c1ccc(OCC=O)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde?
The InChIKey is UHKQGZWKIZIYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O7Si3/c1-38(2,3)48(12,13)45-30-21-18-28(19-22-30)31-27-34(42-10)35(37(36(31)43-11)47-50(16,17)40(7,8)9)29-20-23-32(44-25-24-41)33(26-29)46-49(14,15)39(4,5)6/h18-24,26-27H,25H2,1-17H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde?
2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde has a molecular weight of 739.19 g/mol, XLogP of 11.77, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde is sourced from PubChem (CID 21049209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).