[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate

C30H36O6SSi — CID 10769071

IUPAC[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate
SMILESC=CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](COC(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C30H36O6SSi/c1-6-16-27(28(35-37(5,32)33)23-34-29(31)24-17-10-7-11-18-24)36-38(30(2,3)4,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h6-15,17-22,27-28H,1,16,23H2,2-5H3/t27-,28+/m1/s1
InChIKeyYDVSCVGNRHUHIQ-IZLXSDGUSA-N
MW552.77 g/mol
LogP4.71
Rot. Bonds12

About [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate

[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate (PubChem CID 10769071) has the molecular formula C30H36O6SSi and a molecular weight of 552.77 g/mol. Its IUPAC name is [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate
PubChem CID10769071
Molecular FormulaC30H36O6SSi
Molecular Weight552.77 g/mol
Exact Mass552.20
IUPAC Name[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate
SMILESC=CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](COC(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C30H36O6SSi/c1-6-16-27(28(35-37(5,32)33)23-34-29(31)24-17-10-7-11-18-24)36-38(30(2,3)4,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h6-15,17-22,27-28H,1,16,23H2,2-5H3/t27-,28+/m1/s1
InChIKeyYDVSCVGNRHUHIQ-IZLXSDGUSA-N
XLogP4.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.77
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
CID 53495958
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
CID 118337747
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol;(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol
CID 160880353
tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
CID 102450325
prop-2-enyl 4-[(3R)-3-methylsulfonyloxy-2-oxo-4-phenylbutyl]benzoate
CID 160620097
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687
3-[tert-butyl(diphenyl)silyl]oxypent-4-enal
CID 85402432
(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-4-en-1-ol
CID 175160919

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate?
The IUPAC name of [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate (CID 10769071) is [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate.
What is the SMILES notation for [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate?
The canonical SMILES for [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate is C=CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](COC(=O)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate?
The InChIKey is YDVSCVGNRHUHIQ-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H36O6SSi/c1-6-16-27(28(35-37(5,32)33)23-34-29(31)24-17-10-7-11-18-24)36-38(30(2,3)4,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h6-15,17-22,27-28H,1,16,23H2,2-5H3/t27-,28+/m1/s1.
What are the key properties of [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate?
[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate has a molecular weight of 552.77 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate is sourced from PubChem (CID 10769071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).