[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate

C29H36O7SSi — CID 87147787

IUPAC[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(O)[C@]2(C)O)cc1
InChIInChI=1S/C29H36O7SSi/c1-21-16-18-22(19-17-21)37(32,33)36-26-25(35-27(30)29(26,5)31)20-34-38(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19,25-27,30-31H,20H2,1-5H3/t25-,26+,27?,29+/m0/s1
InChIKeyHJPSNGKJLMKBMD-OGPMXUKJSA-N
MW556.75 g/mol
LogP3.11
Rot. Bonds8

About [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 87147787) has the molecular formula C29H36O7SSi and a molecular weight of 556.75 g/mol. Its IUPAC name is [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID87147787
Molecular FormulaC29H36O7SSi
Molecular Weight556.75 g/mol
Exact Mass556.20
IUPAC Name[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(O)[C@]2(C)O)cc1
InChIInChI=1S/C29H36O7SSi/c1-21-16-18-22(19-17-21)37(32,33)36-26-25(35-27(30)29(26,5)31)20-34-38(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19,25-27,30-31H,20H2,1-5H3/t25-,26+,27?,29+/m0/s1
InChIKeyHJPSNGKJLMKBMD-OGPMXUKJSA-N
XLogP3.11
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 53.11
H-Bond Donors ≤ 52
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 [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate (CID 87147787) is [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(O)[C@]2(C)O)cc1.
What is the InChIKey of [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is HJPSNGKJLMKBMD-OGPMXUKJSA-N. The full InChI is InChI=1S/C29H36O7SSi/c1-21-16-18-22(19-17-21)37(32,33)36-26-25(35-27(30)29(26,5)31)20-34-38(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19,25-27,30-31H,20H2,1-5H3/t25-,26+,27?,29+/m0/s1.
What are the key properties of [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 556.75 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87147787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).