[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate

C47H58O7SSi — CID 101483005

IUPAC[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CO[C@@H](C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)COCc2ccccc2)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C47H58O7SSi/c1-36-23-29-42(30-24-36)55(48,49)53-33-38(3)45(52-35-40-25-27-41(50-7)28-26-40)31-46(37(2)32-51-34-39-17-11-8-12-18-39)54-56(47(4,5)6,43-19-13-9-14-20-43)44-21-15-10-16-22-44/h8-30,37-38,45-46H,31-35H2,1-7H3/t37-,38+,45+,46+/m1/s1
InChIKeyAWJMXSQQYGLPHP-OKQMFERJSA-N
MW795.13 g/mol
LogP9.12
Rot. Bonds20

About [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate

[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate (PubChem CID 101483005) has the molecular formula C47H58O7SSi and a molecular weight of 795.13 g/mol. Its IUPAC name is [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
PubChem CID101483005
Molecular FormulaC47H58O7SSi
Molecular Weight795.13 g/mol
Exact Mass794.37
IUPAC Name[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CO[C@@H](C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)COCc2ccccc2)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C47H58O7SSi/c1-36-23-29-42(30-24-36)55(48,49)53-33-38(3)45(52-35-40-25-27-41(50-7)28-26-40)31-46(37(2)32-51-34-39-17-11-8-12-18-39)54-56(47(4,5)6,43-19-13-9-14-20-43)44-21-15-10-16-22-44/h8-30,37-38,45-46H,31-35H2,1-7H3/t37-,38+,45+,46+/m1/s1
InChIKeyAWJMXSQQYGLPHP-OKQMFERJSA-N
XLogP9.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.13
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077
(4S,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-5-methylhept-1-en-4-ol
CID 11731013
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101238588
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate (CID 101483005) is [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate is COc1ccc(CO[C@@H](C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)COCc2ccccc2)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
The InChIKey is AWJMXSQQYGLPHP-OKQMFERJSA-N. The full InChI is InChI=1S/C47H58O7SSi/c1-36-23-29-42(30-24-36)55(48,49)53-33-38(3)45(52-35-40-25-27-41(50-7)28-26-40)31-46(37(2)32-51-34-39-17-11-8-12-18-39)54-56(47(4,5)6,43-19-13-9-14-20-43)44-21-15-10-16-22-44/h8-30,37-38,45-46H,31-35H2,1-7H3/t37-,38+,45+,46+/m1/s1.
What are the key properties of [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate has a molecular weight of 795.13 g/mol, XLogP of 9.12, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101483005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).