diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate

C37H62O5Si3 — CID 135060955

IUPACdiethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate
SMILESCCOC(=O)C[C@H](CCC(CC[C@@H](CC(=O)OCC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C37H62O5Si3/c1-12-40-35(38)28-33(43(6,7)31-20-16-14-17-21-31)26-24-30(42-45(10,11)37(3,4)5)25-27-34(29-36(39)41-13-2)44(8,9)32-22-18-15-19-23-32/h14-23,30,33-34H,12-13,24-29H2,1-11H3/t33-,34-/m0/s1
InChIKeyQFQDYFYSTNXSGY-HEVIKAOCSA-N
MW671.16 g/mol
LogP8.82
Rot. Bonds18

About diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate

diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate (PubChem CID 135060955) has the molecular formula C37H62O5Si3 and a molecular weight of 671.16 g/mol. Its IUPAC name is diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate.

Molecular Properties

Compound Namediethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate
PubChem CID135060955
Molecular FormulaC37H62O5Si3
Molecular Weight671.16 g/mol
Exact Mass670.39
IUPAC Namediethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate
SMILESCCOC(=O)C[C@H](CCC(CC[C@@H](CC(=O)OCC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C37H62O5Si3/c1-12-40-35(38)28-33(43(6,7)31-20-16-14-17-21-31)26-24-30(42-45(10,11)37(3,4)5)25-27-34(29-36(39)41-13-2)44(8,9)32-22-18-15-19-23-32/h14-23,30,33-34H,12-13,24-29H2,1-11H3/t33-,34-/m0/s1
InChIKeyQFQDYFYSTNXSGY-HEVIKAOCSA-N
XLogP8.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.16
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate?
The IUPAC name of diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate (CID 135060955) is diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate.
What is the SMILES notation for diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate?
The canonical SMILES for diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate is CCOC(=O)C[C@H](CCC(CC[C@@H](CC(=O)OCC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate?
The InChIKey is QFQDYFYSTNXSGY-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H62O5Si3/c1-12-40-35(38)28-33(43(6,7)31-20-16-14-17-21-31)26-24-30(42-45(10,11)37(3,4)5)25-27-34(29-36(39)41-13-2)44(8,9)32-22-18-15-19-23-32/h14-23,30,33-34H,12-13,24-29H2,1-11H3/t33-,34-/m0/s1.
What are the key properties of diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate?
diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate has a molecular weight of 671.16 g/mol, XLogP of 8.82, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate is sourced from PubChem (CID 135060955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).