[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C19H32O5SSi — CID 11269588

IUPAC[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OCCC[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H32O5SSi/c1-15-9-11-16(12-10-15)25(20,21)23-14-18-17(8-7-13-22-18)24-26(5,6)19(2,3)4/h9-12,17-18H,7-8,13-14H2,1-6H3/t17-,18+/m0/s1
InChIKeyLVXIGEHOCYRZOO-ZWKOTPCHSA-N
MW400.61 g/mol
LogP4.27
Rot. Bonds6

About [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11269588) has the molecular formula C19H32O5SSi and a molecular weight of 400.61 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11269588
Molecular FormulaC19H32O5SSi
Molecular Weight400.61 g/mol
Exact Mass400.17
IUPAC Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OCCC[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H32O5SSi/c1-15-9-11-16(12-10-15)25(20,21)23-14-18-17(8-7-13-22-18)24-26(5,6)19(2,3)4/h9-12,17-18H,7-8,13-14H2,1-6H3/t17-,18+/m0/s1
InChIKeyLVXIGEHOCYRZOO-ZWKOTPCHSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.27
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 [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,3S)-2-[[3-(benzenesulfonyl)oxiran-2-yl]methyl]oxan-3-yl]oxy-tert-butyl-dimethylsilane
CID 102288079
[(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49S)-10,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 21456703
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-15,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 10772910
[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21339252
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 98156354
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 135897802
methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate
CID 89361169

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 11269588) is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OCCC[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LVXIGEHOCYRZOO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H32O5SSi/c1-15-9-11-16(12-10-15)25(20,21)23-14-18-17(8-7-13-22-18)24-26(5,6)19(2,3)4/h9-12,17-18H,7-8,13-14H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 400.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11269588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).