[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate

C29H50O5SSi2 — CID 101062938

IUPAC[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O5SSi2/c1-14-16-27(34-37(12,13)29(7,8)9)25(26(15-2)33-36(10,11)28(4,5)6)21-22-32-35(30,31)24-19-17-23(3)18-20-24/h1,15,17-20,25-27H,2,16,21-22H2,3-13H3/t25-,26-,27-/m1/s1
InChIKeyLMXIBEPSJFBIGZ-ZONZVBGPSA-N
MW566.95 g/mol
LogP7.70
Rot. Bonds13

About [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate

[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate (PubChem CID 101062938) has the molecular formula C29H50O5SSi2 and a molecular weight of 566.95 g/mol. Its IUPAC name is [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate
PubChem CID101062938
Molecular FormulaC29H50O5SSi2
Molecular Weight566.95 g/mol
Exact Mass566.29
IUPAC Name[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O5SSi2/c1-14-16-27(34-37(12,13)29(7,8)9)25(26(15-2)33-36(10,11)28(4,5)6)21-22-32-35(30,31)24-19-17-23(3)18-20-24/h1,15,17-20,25-27H,2,16,21-22H2,3-13H3/t25-,26-,27-/m1/s1
InChIKeyLMXIBEPSJFBIGZ-ZONZVBGPSA-N
XLogP7.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate (CID 101062938) is [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate is C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate?
The InChIKey is LMXIBEPSJFBIGZ-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H50O5SSi2/c1-14-16-27(34-37(12,13)29(7,8)9)25(26(15-2)33-36(10,11)28(4,5)6)21-22-32-35(30,31)24-19-17-23(3)18-20-24/h1,15,17-20,25-27H,2,16,21-22H2,3-13H3/t25-,26-,27-/m1/s1.
What are the key properties of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate?
[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate has a molecular weight of 566.95 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101062938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).