[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate

C42H62O8SSi2 — CID 11051018

IUPAC[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@]3(C[C@@H](O)C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C42H62O8SSi2/c1-32-21-23-36(24-22-32)51(44,45)46-30-35-29-41(8,50-52(9,10)39(2,3)4)31-42(49-35)28-33(43)27-34(48-42)25-26-47-53(40(5,6)7,37-17-13-11-14-18-37)38-19-15-12-16-20-38/h11-24,33-35,43H,25-31H2,1-10H3/t33-,34-,35+,41-,42-/m0/s1
InChIKeyVVCYARGRDHPGPE-QWUVQZJESA-N
MW783.19 g/mol
LogP7.86
Rot. Bonds12

About [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11051018) has the molecular formula C42H62O8SSi2 and a molecular weight of 783.19 g/mol. Its IUPAC name is [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11051018
Molecular FormulaC42H62O8SSi2
Molecular Weight783.19 g/mol
Exact Mass782.37
IUPAC Name[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@]3(C[C@@H](O)C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C42H62O8SSi2/c1-32-21-23-36(24-22-32)51(44,45)46-30-35-29-41(8,50-52(9,10)39(2,3)4)31-42(49-35)28-33(43)27-34(48-42)25-26-47-53(40(5,6)7,37-17-13-11-14-18-37)38-19-15-12-16-20-38/h11-24,33-35,43H,25-31H2,1-10H3/t33-,34-,35+,41-,42-/m0/s1
InChIKeyVVCYARGRDHPGPE-QWUVQZJESA-N
XLogP7.86
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.19
LogP ≤ 57.86
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 [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[3-Hydroxy-6-methoxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359619
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate
CID 134888792
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[4-[Tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 13826266
[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 15538151
[5-[8-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-propan-2-yl-1,3-dioxocan-4-yl]-5-hydroxypentyl] 4-methylbenzenesulfonate
CID 20284842
[(2S,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 53688686
[3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 58595039
[(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 59072355
[(2S,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 87282143
[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 88599316

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate (CID 11051018) is [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@]3(C[C@@H](O)C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)cc1.
What is the InChIKey of [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VVCYARGRDHPGPE-QWUVQZJESA-N. The full InChI is InChI=1S/C42H62O8SSi2/c1-32-21-23-36(24-22-32)51(44,45)46-30-35-29-41(8,50-52(9,10)39(2,3)4)31-42(49-35)28-33(43)27-34(48-42)25-26-47-53(40(5,6)7,37-17-13-11-14-18-37)38-19-15-12-16-20-38/h11-24,33-35,43H,25-31H2,1-10H3/t33-,34-,35+,41-,42-/m0/s1.
What are the key properties of [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 783.19 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11051018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).