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

C20H34O5SSi — CID 134834320

IUPAC[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)O2)cc1
InChIInChI=1S/C20H34O5SSi/c1-15-8-10-19(11-9-15)26(21,22)23-14-18-13-17(12-16(2)24-18)25-27(6,7)20(3,4)5/h8-11,16-18H,12-14H2,1-7H3/t16-,17+,18-/m0/s1
InChIKeyHKKHHYGOGCJNEZ-KSZLIROESA-N
MW414.64 g/mol
LogP4.66
Rot. Bonds6

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

[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134834320) has the molecular formula C20H34O5SSi and a molecular weight of 414.64 g/mol. Its IUPAC name is [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID134834320
Molecular FormulaC20H34O5SSi
Molecular Weight414.64 g/mol
Exact Mass414.19
IUPAC Name[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)O2)cc1
InChIInChI=1S/C20H34O5SSi/c1-15-8-10-19(11-9-15)26(21,22)23-14-18-13-17(12-16(2)24-18)25-27(6,7)20(3,4)5/h8-11,16-18H,12-14H2,1-7H3/t16-,17+,18-/m0/s1
InChIKeyHKKHHYGOGCJNEZ-KSZLIROESA-N
XLogP4.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840
(R)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 59253203
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14643694
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352
2-Hydroxy-3-(octadecyloxy)propyl 4-methylbenzenesulfonate
CID 11092300
(R)-1-O-Hexadecyl-3-(p-toluenesulfonyl)-glycerol
CID 11113448
4-[Tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
CID 15760345
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate
CID 101478840
[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate
CID 134830707
[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
CID 10621631
(Oxan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12641003

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate (CID 134834320) is [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)O2)cc1.
What is the InChIKey of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HKKHHYGOGCJNEZ-KSZLIROESA-N. The full InChI is InChI=1S/C20H34O5SSi/c1-15-8-10-19(11-9-15)26(21,22)23-14-18-13-17(12-16(2)24-18)25-27(6,7)20(3,4)5/h8-11,16-18H,12-14H2,1-7H3/t16-,17+,18-/m0/s1.
What are the key properties of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 414.64 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134834320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).