[(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate

C37H54O6SSi — CID 62705929

IUPAC[(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OCc2ccccc2)[C@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C37H54O6SSi/c1-28-20-22-34(23-21-28)44(38,39)42-25-30(3)36(43-45(8,9)37(5,6)7)31(4)35(41-27-33-18-14-11-15-19-33)29(2)24-40-26-32-16-12-10-13-17-32/h10-23,29-31,35-36H,24-27H2,1-9H3/t29-,30-,31-,35-,36-/m1/s1
InChIKeyDRFDGHAABXWDAL-JRDQXYOKSA-N
MW654.99 g/mol
LogP8.80
Rot. Bonds17

About [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate

[(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate (PubChem CID 62705929) has the molecular formula C37H54O6SSi and a molecular weight of 654.99 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate
PubChem CID62705929
Molecular FormulaC37H54O6SSi
Molecular Weight654.99 g/mol
Exact Mass654.34
IUPAC Name[(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OCc2ccccc2)[C@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C37H54O6SSi/c1-28-20-22-34(23-21-28)44(38,39)42-25-30(3)36(43-45(8,9)37(5,6)7)31(4)35(41-27-33-18-14-11-15-19-33)29(2)24-40-26-32-16-12-10-13-17-32/h10-23,29-31,35-36H,24-27H2,1-9H3/t29-,30-,31-,35-,36-/m1/s1
InChIKeyDRFDGHAABXWDAL-JRDQXYOKSA-N
XLogP8.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.99
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

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(1-Hexadecoxy-3-trityloxypropan-2-yl) 4-methylbenzenesulfonate
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[(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate
CID 134930472
3-[Bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate
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[(1R,2S,3S,4S)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 88401999
[(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 88510680
[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 90715043
[(3R,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173845406
1,3-Bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate
CID 13023767
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate
CID 11410801

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate (CID 62705929) is [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OCc2ccccc2)[C@H](C)COCc2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate?
The InChIKey is DRFDGHAABXWDAL-JRDQXYOKSA-N. The full InChI is InChI=1S/C37H54O6SSi/c1-28-20-22-34(23-21-28)44(38,39)42-25-30(3)36(43-45(8,9)37(5,6)7)31(4)35(41-27-33-18-14-11-15-19-33)29(2)24-40-26-32-16-12-10-13-17-32/h10-23,29-31,35-36H,24-27H2,1-9H3/t29-,30-,31-,35-,36-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate?
[(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate has a molecular weight of 654.99 g/mol, XLogP of 8.80, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 62705929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).