[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate

C30H37BrO4SSi — CID 58077793

IUPAC[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate
SMILESC=C(Br)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37BrO4SSi/c1-24-18-20-27(21-19-24)36(32,33)35-26(23-25(2)31)13-12-22-34-37(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-21,26H,2,12-13,22-23H2,1,3-5H3/t26-/m1/s1
InChIKeyAYFPFPHCFRCDQE-AREMUKBSSA-N
MW601.68 g/mol
LogP6.72
Rot. Bonds12

About [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate

[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate (PubChem CID 58077793) has the molecular formula C30H37BrO4SSi and a molecular weight of 601.68 g/mol. Its IUPAC name is [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate
PubChem CID58077793
Molecular FormulaC30H37BrO4SSi
Molecular Weight601.68 g/mol
Exact Mass600.14
IUPAC Name[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate
SMILESC=C(Br)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37BrO4SSi/c1-24-18-20-27(21-19-24)36(32,33)35-26(23-25(2)31)13-12-22-34-37(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-21,26H,2,12-13,22-23H2,1,3-5H3/t26-/m1/s1
InChIKeyAYFPFPHCFRCDQE-AREMUKBSSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 56.72
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate (CID 58077793) is [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate is C=C(Br)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate?
The InChIKey is AYFPFPHCFRCDQE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37BrO4SSi/c1-24-18-20-27(21-19-24)36(32,33)35-26(23-25(2)31)13-12-22-34-37(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-21,26H,2,12-13,22-23H2,1,3-5H3/t26-/m1/s1.
What are the key properties of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate?
[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate has a molecular weight of 601.68 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58077793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).