diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate

C25H42O8SSi — CID 11466731

IUPACdiethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate
SMILESCCOC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)OCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O8SSi/c1-9-30-23(26)17-15-21(32-34(28,29)20-13-11-19(3)12-14-20)22(16-18-24(27)31-10-2)33-35(7,8)25(4,5)6/h11-14,21-22H,9-10,15-18H2,1-8H3/t21-,22-/m1/s1
InChIKeySMBZCBPJLPYJDS-FGZHOGPDSA-N
MW530.76 g/mol
LogP5.15
Rot. Bonds14

About diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate

diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate (PubChem CID 11466731) has the molecular formula C25H42O8SSi and a molecular weight of 530.76 g/mol. Its IUPAC name is diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate.

Molecular Properties

Compound Namediethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate
PubChem CID11466731
Molecular FormulaC25H42O8SSi
Molecular Weight530.76 g/mol
Exact Mass530.24
IUPAC Namediethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate
SMILESCCOC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)OCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O8SSi/c1-9-30-23(26)17-15-21(32-34(28,29)20-13-11-19(3)12-14-20)22(16-18-24(27)31-10-2)33-35(7,8)25(4,5)6/h11-14,21-22H,9-10,15-18H2,1-8H3/t21-,22-/m1/s1
InChIKeySMBZCBPJLPYJDS-FGZHOGPDSA-N
XLogP5.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate?
The IUPAC name of diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate (CID 11466731) is diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate.
What is the SMILES notation for diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate?
The canonical SMILES for diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate is CCOC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)OCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate?
The InChIKey is SMBZCBPJLPYJDS-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H42O8SSi/c1-9-30-23(26)17-15-21(32-34(28,29)20-13-11-19(3)12-14-20)22(16-18-24(27)31-10-2)33-35(7,8)25(4,5)6/h11-14,21-22H,9-10,15-18H2,1-8H3/t21-,22-/m1/s1.
What are the key properties of diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate?
diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate has a molecular weight of 530.76 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate is sourced from PubChem (CID 11466731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).