[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate

C32H58O8SSi2 — CID 11411231

IUPAC[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@]3(C)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H]3C[C@@H]2O)cc1
InChIInChI=1S/C32H58O8SSi2/c1-23-14-16-24(17-15-23)41(34,35)36-21-26-25(33)20-28-31(8,39-26)22-32(9,40-43(12,13)30(5,6)7)27(38-28)18-19-37-42(10,11)29(2,3)4/h14-17,25-28,33H,18-22H2,1-13H3/t25-,26+,27-,28+,31-,32+/m0/s1
InChIKeyXULKEJCPWWQFKW-UYFMVWTBSA-N
MW659.05 g/mol
LogP6.96
Rot. Bonds10

About [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate

[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11411231) has the molecular formula C32H58O8SSi2 and a molecular weight of 659.05 g/mol. Its IUPAC name is [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID11411231
Molecular FormulaC32H58O8SSi2
Molecular Weight659.05 g/mol
Exact Mass658.34
IUPAC Name[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@]3(C)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H]3C[C@@H]2O)cc1
InChIInChI=1S/C32H58O8SSi2/c1-23-14-16-24(17-15-23)41(34,35)36-21-26-25(33)20-28-31(8,39-26)22-32(9,40-43(12,13)30(5,6)7)27(38-28)18-19-37-42(10,11)29(2,3)4/h14-17,25-28,33H,18-22H2,1-13H3/t25-,26+,27-,28+,31-,32+/m0/s1
InChIKeyXULKEJCPWWQFKW-UYFMVWTBSA-N
XLogP6.96
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 46186026
[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate
CID 134888792
tert-butyl-[[(1R,3S,5R,6S,8R,11S,13R,15S,16R,18S)-5-[tert-butyl(dimethyl)silyl]oxy-3,16-dimethyl-6-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]-dimethylsilane
CID 134955100
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S,5S,6R)-3,5,6-trimethyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955102
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[6-[[2-[[4,5-Dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23397745
[4,5-Dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate
CID 23598306
[(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate
CID 58922361
[(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate
CID 89062282
[(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate
CID 89062331
[(6aS,8S,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate
CID 89240605
[11-[Tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate
CID 142497068

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate (CID 11411231) is [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@]3(C)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H]3C[C@@H]2O)cc1.
What is the InChIKey of [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XULKEJCPWWQFKW-UYFMVWTBSA-N. The full InChI is InChI=1S/C32H58O8SSi2/c1-23-14-16-24(17-15-23)41(34,35)36-21-26-25(33)20-28-31(8,39-26)22-32(9,40-43(12,13)30(5,6)7)27(38-28)18-19-37-42(10,11)29(2,3)4/h14-17,25-28,33H,18-22H2,1-13H3/t25-,26+,27-,28+,31-,32+/m0/s1.
What are the key properties of [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate?
[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 659.05 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11411231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).