[(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate

C30H46O7S2Si — CID 11444881

IUPAC[(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate
SMILESC/C(=C\CC[C@](C)(O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H46O7S2Si/c1-24(20-22-38(32,33)26-14-10-9-11-15-26)13-12-21-30(6,31)28(37-40(7,8)29(3,4)5)23-36-39(34,35)27-18-16-25(2)17-19-27/h9-11,13-19,28,31H,12,20-23H2,1-8H3/b24-13+/t28-,30+/m1/s1
InChIKeyMRBBQUZIHVVAOW-YQJLYGDESA-N
MW610.91 g/mol
LogP6.43
Rot. Bonds14

About [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate

[(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate (PubChem CID 11444881) has the molecular formula C30H46O7S2Si and a molecular weight of 610.91 g/mol. Its IUPAC name is [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate
PubChem CID11444881
Molecular FormulaC30H46O7S2Si
Molecular Weight610.91 g/mol
Exact Mass610.25
IUPAC Name[(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate
SMILESC/C(=C\CC[C@](C)(O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H46O7S2Si/c1-24(20-22-38(32,33)26-14-10-9-11-15-26)13-12-21-30(6,31)28(37-40(7,8)29(3,4)5)23-36-39(34,35)27-18-16-25(2)17-19-27/h9-11,13-19,28,31H,12,20-23H2,1-8H3/b24-13+/t28-,30+/m1/s1
InChIKeyMRBBQUZIHVVAOW-YQJLYGDESA-N
XLogP6.43
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
CID 140658604
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
CID 11279388
[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 122395859
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate (CID 11444881) is [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate is C/C(=C\CC[C@](C)(O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate?
The InChIKey is MRBBQUZIHVVAOW-YQJLYGDESA-N. The full InChI is InChI=1S/C30H46O7S2Si/c1-24(20-22-38(32,33)26-14-10-9-11-15-26)13-12-21-30(6,31)28(37-40(7,8)29(3,4)5)23-36-39(34,35)27-18-16-25(2)17-19-27/h9-11,13-19,28,31H,12,20-23H2,1-8H3/b24-13+/t28-,30+/m1/s1.
What are the key properties of [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate?
[(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate has a molecular weight of 610.91 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11444881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).