[(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane

C38H48O4SSi — CID 11456373

IUPAC[(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane
SMILESCC(C)[C@@H](CS(=O)(=O)c1ccccc1)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C38H48O4SSi/c1-31(2)36(30-43(39,40)33-21-12-7-13-22-33)37(41-29-32-19-10-6-11-20-32)27-18-28-42-44(38(3,4)5,34-23-14-8-15-24-34)35-25-16-9-17-26-35/h6-17,19-26,31,36-37H,18,27-30H2,1-5H3/t36-,37-/m1/s1
InChIKeyQVRNRGVNZQMZHB-FZNHDDJXSA-N
MW628.95 g/mol
LogP7.67
Rot. Bonds15

About [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane

[(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane (PubChem CID 11456373) has the molecular formula C38H48O4SSi and a molecular weight of 628.95 g/mol. Its IUPAC name is [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane
PubChem CID11456373
Molecular FormulaC38H48O4SSi
Molecular Weight628.95 g/mol
Exact Mass628.30
IUPAC Name[(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane
SMILESCC(C)[C@@H](CS(=O)(=O)c1ccccc1)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C38H48O4SSi/c1-31(2)36(30-43(39,40)33-21-12-7-13-22-33)37(41-29-32-19-10-6-11-20-32)27-18-28-42-44(38(3,4)5,34-23-14-8-15-24-34)35-25-16-9-17-26-35/h6-17,19-26,31,36-37H,18,27-30H2,1-5H3/t36-,37-/m1/s1
InChIKeyQVRNRGVNZQMZHB-FZNHDDJXSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.95
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499850
(2R,3S,4R,4aS,10bR)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499851
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11273847
[(1R,4S)-3-(benzenesulfonyl)-4-[(E)-2-(methoxymethoxymethyl)-7-phenylmethoxyhept-2-enyl]cyclopent-2-en-1-yl]oxy-tert-butyl-diphenylsilane
CID 13830730
[(1R,4S)-3-(benzenesulfonyl)-4-[(E)-2-(chloromethyl)-7-phenylmethoxyhept-2-enyl]cyclopent-2-en-1-yl]oxy-tert-butyl-diphenylsilane
CID 13830734
(2R,4RS,6E,10R,13RS,14R)-13-Benzyloxy-1,16-bis-(tert-butyldimethylsilyloxy)-2,6,10,14-tetramethyl-6-hexadecen-4-yl phenyl sulfone
CID 23727958
(2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide
CID 45139554
[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene
CID 102381440

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane (CID 11456373) is [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane is CC(C)[C@@H](CS(=O)(=O)c1ccccc1)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane?
The InChIKey is QVRNRGVNZQMZHB-FZNHDDJXSA-N. The full InChI is InChI=1S/C38H48O4SSi/c1-31(2)36(30-43(39,40)33-21-12-7-13-22-33)37(41-29-32-19-10-6-11-20-32)27-18-28-42-44(38(3,4)5,34-23-14-8-15-24-34)35-25-16-9-17-26-35/h6-17,19-26,31,36-37H,18,27-30H2,1-5H3/t36-,37-/m1/s1.
What are the key properties of [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane?
[(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane has a molecular weight of 628.95 g/mol, XLogP of 7.67, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-(benzenesulfonylmethyl)-6-methyl-4-phenylmethoxyheptoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11456373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).