[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C34H64O8SSi3 — CID 23502661

IUPAC[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O8SSi3/c1-18-23-37-31-30(42-46(16,17)34(9,10)11)29(41-45(14,15)33(6,7)8)28(40-44(12,13)32(3,4)5)27(39-31)24-38-43(35,36)26-21-19-25(2)20-22-26/h18-22,27-31H,1,23-24H2,2-17H3
InChIKeyFYFMWZVCWPQWTA-UHFFFAOYSA-N
MW717.20 g/mol
LogP8.80
Rot. Bonds13

About [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23502661) has the molecular formula C34H64O8SSi3 and a molecular weight of 717.20 g/mol. Its IUPAC name is [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID23502661
Molecular FormulaC34H64O8SSi3
Molecular Weight717.20 g/mol
Exact Mass716.36
IUPAC Name[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O8SSi3/c1-18-23-37-31-30(42-46(16,17)34(9,10)11)29(41-45(14,15)33(6,7)8)28(40-44(12,13)32(3,4)5)27(39-31)24-38-43(35,36)26-21-19-25(2)20-22-26/h18-22,27-31H,1,23-24H2,2-17H3
InChIKeyFYFMWZVCWPQWTA-UHFFFAOYSA-N
XLogP8.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.20
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 23502661) is [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is C=CCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FYFMWZVCWPQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O8SSi3/c1-18-23-37-31-30(42-46(16,17)34(9,10)11)29(41-45(14,15)33(6,7)8)28(40-44(12,13)32(3,4)5)27(39-31)24-38-43(35,36)26-21-19-25(2)20-22-26/h18-22,27-31H,1,23-24H2,2-17H3.
What are the key properties of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 717.20 g/mol, XLogP of 8.80, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23502661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).