[4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate

C29H34O6SSi — CID 19389484

IUPAC[4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)cc1
InChIInChI=1S/C29H34O6SSi/c1-22-15-17-25(18-16-22)36(31,32)33-21-24-19-23(20-28(30)34-24)35-37(29(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24H,19-21H2,1-4H3
InChIKeyCXMPXDFWWRDBHD-UHFFFAOYSA-N
MW538.74 g/mol
LogP4.35
Rot. Bonds8

About [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate

[4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 19389484) has the molecular formula C29H34O6SSi and a molecular weight of 538.74 g/mol. Its IUPAC name is [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID19389484
Molecular FormulaC29H34O6SSi
Molecular Weight538.74 g/mol
Exact Mass538.18
IUPAC Name[4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)cc1
InChIInChI=1S/C29H34O6SSi/c1-22-15-17-25(18-16-22)36(31,32)33-21-24-19-23(20-28(30)34-24)35-37(29(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24H,19-21H2,1-4H3
InChIKeyCXMPXDFWWRDBHD-UHFFFAOYSA-N
XLogP4.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.74
LogP ≤ 54.35
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 [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate (CID 19389484) is [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)cc1.
What is the InChIKey of [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CXMPXDFWWRDBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6SSi/c1-22-15-17-25(18-16-22)36(31,32)33-21-24-19-23(20-28(30)34-24)35-37(29(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24H,19-21H2,1-4H3.
What are the key properties of [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
[4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 538.74 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19389484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).