[(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C31H40O7SSi — CID 88980629

IUPAC[(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(C)(C)O[C@@H]2[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H40O7SSi/c1-23-17-19-24(20-18-23)39(33,34)35-22-28-29(38-31(5,6)37-28)27(32)21-36-40(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29,32H,21-22H2,1-6H3/t27-,28?,29-/m1/s1
InChIKeyUAMMBSJXOXVHKK-JWJOAQAPSA-N
MW584.81 g/mol
LogP4.16
Rot. Bonds10

About [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88980629) has the molecular formula C31H40O7SSi and a molecular weight of 584.81 g/mol. Its IUPAC name is [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID88980629
Molecular FormulaC31H40O7SSi
Molecular Weight584.81 g/mol
Exact Mass584.23
IUPAC Name[(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(C)(C)O[C@@H]2[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H40O7SSi/c1-23-17-19-24(20-18-23)39(33,34)35-22-28-29(38-31(5,6)37-28)27(32)21-36-40(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29,32H,21-22H2,1-6H3/t27-,28?,29-/m1/s1
InChIKeyUAMMBSJXOXVHKK-JWJOAQAPSA-N
XLogP4.16
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 88980629) is [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC(C)(C)O[C@@H]2[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UAMMBSJXOXVHKK-JWJOAQAPSA-N. The full InChI is InChI=1S/C31H40O7SSi/c1-23-17-19-24(20-18-23)39(33,34)35-22-28-29(38-31(5,6)37-28)27(32)21-36-40(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29,32H,21-22H2,1-6H3/t27-,28?,29-/m1/s1.
What are the key properties of [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 584.81 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88980629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).