[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate

C35H58O10S2Si2 — CID 11115356

IUPAC[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H58O10S2Si2/c1-25-15-19-27(20-16-25)46(36,37)44-29(23-40-48(11,12)33(3,4)5)31-32(43-35(9,10)42-31)30(24-41-49(13,14)34(6,7)8)45-47(38,39)28-21-17-26(2)18-22-28/h15-22,29-32H,23-24H2,1-14H3/t29-,30-,31-,32-/m1/s1
InChIKeyRGQLJOUYONJNNE-SEVDZJIVSA-N
MW759.15 g/mol
LogP7.72
Rot. Bonds14

About [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate

[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 11115356) has the molecular formula C35H58O10S2Si2 and a molecular weight of 759.15 g/mol. Its IUPAC name is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
PubChem CID11115356
Molecular FormulaC35H58O10S2Si2
Molecular Weight759.15 g/mol
Exact Mass758.30
IUPAC Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H58O10S2Si2/c1-25-15-19-27(20-16-25)46(36,37)44-29(23-40-48(11,12)33(3,4)5)31-32(43-35(9,10)42-31)30(24-41-49(13,14)34(6,7)8)45-47(38,39)28-21-17-26(2)18-22-28/h15-22,29-32H,23-24H2,1-14H3/t29-,30-,31-,32-/m1/s1
InChIKeyRGQLJOUYONJNNE-SEVDZJIVSA-N
XLogP7.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.15
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate (CID 11115356) is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is RGQLJOUYONJNNE-SEVDZJIVSA-N. The full InChI is InChI=1S/C35H58O10S2Si2/c1-25-15-19-27(20-16-25)46(36,37)44-29(23-40-48(11,12)33(3,4)5)31-32(43-35(9,10)42-31)30(24-41-49(13,14)34(6,7)8)45-47(38,39)28-21-17-26(2)18-22-28/h15-22,29-32H,23-24H2,1-14H3/t29-,30-,31-,32-/m1/s1.
What are the key properties of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate?
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 759.15 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11115356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).