[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C30H38O6SSi — CID 88599316

IUPAC[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C30H38O6SSi/c1-23-16-18-26(19-17-23)37(31,32)34-22-25-20-24(21-29(33-5)35-25)36-38(30(2,3)4,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-19,24-25,29H,20-22H2,1-5H3/t24-,25+,29-/m1/s1
InChIKeyVCYOADKYHAVPEB-BEYSDYMESA-N
MW554.78 g/mol
LogP4.80
Rot. Bonds9

About [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88599316) has the molecular formula C30H38O6SSi and a molecular weight of 554.78 g/mol. Its IUPAC name is [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID88599316
Molecular FormulaC30H38O6SSi
Molecular Weight554.78 g/mol
Exact Mass554.22
IUPAC Name[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C30H38O6SSi/c1-23-16-18-26(19-17-23)37(31,32)34-22-25-20-24(21-29(33-5)35-25)36-38(30(2,3)4,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-19,24-25,29H,20-22H2,1-5H3/t24-,25+,29-/m1/s1
InChIKeyVCYOADKYHAVPEB-BEYSDYMESA-N
XLogP4.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.78
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 88599316) is [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VCYOADKYHAVPEB-BEYSDYMESA-N. The full InChI is InChI=1S/C30H38O6SSi/c1-23-16-18-26(19-17-23)37(31,32)34-22-25-20-24(21-29(33-5)35-25)36-38(30(2,3)4,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-19,24-25,29H,20-22H2,1-5H3/t24-,25+,29-/m1/s1.
What are the key properties of [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 554.78 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88599316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).