1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate

C23H38O8SSi — CID 10097580

IUPAC1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(C)C
InChIInChI=1S/C23H38O8SSi/c1-10-28-22(25)20(31-33(8,9)23(5,6)7)19(21(24)29-15-16(2)3)30-32(26,27)18-13-11-17(4)12-14-18/h11-14,16,19-20H,10,15H2,1-9H3/t19-,20-/m0/s1
InChIKeyFBIUIWNABZFQMA-PMACEKPBSA-N
MW502.70 g/mol
LogP4.22
Rot. Bonds11

About 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate

1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 10097580) has the molecular formula C23H38O8SSi and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID10097580
Molecular FormulaC23H38O8SSi
Molecular Weight502.70 g/mol
Exact Mass502.21
IUPAC Name1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(C)C
InChIInChI=1S/C23H38O8SSi/c1-10-28-22(25)20(31-33(8,9)23(5,6)7)19(21(24)29-15-16(2)3)30-32(26,27)18-13-11-17(4)12-14-18/h11-14,16,19-20H,10,15H2,1-9H3/t19-,20-/m0/s1
InChIKeyFBIUIWNABZFQMA-PMACEKPBSA-N
XLogP4.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.22
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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Related Compounds

tert-Butyl 1-(Tosyloxy)-3,6,9,12-tetraoxapentadecan-15-oate
CID 60146227
Tos-PEG4-t-butyl ester
CID 60146205
Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11796086
diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 10067066
(R)-methyl 2-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-(tosyloxy)acetate
CID 10315461
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] 4-methylbenzenesulfonate
CID 10547312
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 10739889
Trimethylsilyl-methyl 2-tosyloxy-propionate
CID 13339032
trimethylsilylmethyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 13339033
Ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 14008484
1,4-Dimethyl 2-[(4-methylbenzenesulfonyl)oxy]butanedioate
CID 15506020

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate (CID 10097580) is 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate is CCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(C)C.
What is the InChIKey of 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is FBIUIWNABZFQMA-PMACEKPBSA-N. The full InChI is InChI=1S/C23H38O8SSi/c1-10-28-22(25)20(31-33(8,9)23(5,6)7)19(21(24)29-15-16(2)3)30-32(26,27)18-13-11-17(4)12-14-18/h11-14,16,19-20H,10,15H2,1-9H3/t19-,20-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate has a molecular weight of 502.70 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 10097580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).