diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate

C35H58O5Si3 — CID 102597806

IUPACdiethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate
SMILESCCOC(=O)C[C@H](CC(C[C@@H](CC(=O)OCC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C35H58O5Si3/c1-12-38-33(36)26-31(41(6,7)29-20-16-14-17-21-29)24-28(40-43(10,11)35(3,4)5)25-32(27-34(37)39-13-2)42(8,9)30-22-18-15-19-23-30/h14-23,28,31-32H,12-13,24-27H2,1-11H3/t31-,32-/m0/s1
InChIKeyRCFAOZORCDIRIM-ACHIHNKUSA-N
MW643.10 g/mol
LogP8.03
Rot. Bonds16

About diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate

diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate (PubChem CID 102597806) has the molecular formula C35H58O5Si3 and a molecular weight of 643.10 g/mol. Its IUPAC name is diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate.

Molecular Properties

Compound Namediethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate
PubChem CID102597806
Molecular FormulaC35H58O5Si3
Molecular Weight643.10 g/mol
Exact Mass642.36
IUPAC Namediethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate
SMILESCCOC(=O)C[C@H](CC(C[C@@H](CC(=O)OCC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C35H58O5Si3/c1-12-38-33(36)26-31(41(6,7)29-20-16-14-17-21-29)24-28(40-43(10,11)35(3,4)5)25-32(27-34(37)39-13-2)42(8,9)30-22-18-15-19-23-30/h14-23,28,31-32H,12-13,24-27H2,1-11H3/t31-,32-/m0/s1
InChIKeyRCFAOZORCDIRIM-ACHIHNKUSA-N
XLogP8.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 58.03
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,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate?
The IUPAC name of diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate (CID 102597806) is diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate.
What is the SMILES notation for diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate?
The canonical SMILES for diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate is CCOC(=O)C[C@H](CC(C[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,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate?
The InChIKey is RCFAOZORCDIRIM-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H58O5Si3/c1-12-38-33(36)26-31(41(6,7)29-20-16-14-17-21-29)24-28(40-43(10,11)35(3,4)5)25-32(27-34(37)39-13-2)42(8,9)30-22-18-15-19-23-30/h14-23,28,31-32H,12-13,24-27H2,1-11H3/t31-,32-/m0/s1.
What are the key properties of diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate?
diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate has a molecular weight of 643.10 g/mol, XLogP of 8.03, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate is sourced from PubChem (CID 102597806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).