[(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane

C22H43BrO3Si — CID 157351537

IUPAC[(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCOCO[C@@H]1[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1C/C=C(\C)CBr
InChIInChI=1S/C22H43BrO3Si/c1-15(13-23)11-12-19-18(4)20(26-27(9,10)22(5,6)7)16(2)17(3)21(19)25-14-24-8/h11,16-21H,12-14H2,1-10H3/b15-11+/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyULRLHFKKYZEUCR-CIFOEUDSSA-N
MW463.57 g/mol
LogP6.64
Rot. Bonds8

About [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane

[(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 157351537) has the molecular formula C22H43BrO3Si and a molecular weight of 463.57 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID157351537
Molecular FormulaC22H43BrO3Si
Molecular Weight463.57 g/mol
Exact Mass462.22
IUPAC Name[(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCOCO[C@@H]1[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1C/C=C(\C)CBr
InChIInChI=1S/C22H43BrO3Si/c1-15(13-23)11-12-19-18(4)20(26-27(9,10)22(5,6)7)16(2)17(3)21(19)25-14-24-8/h11,16-21H,12-14H2,1-10H3/b15-11+/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyULRLHFKKYZEUCR-CIFOEUDSSA-N
XLogP6.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane (CID 157351537) is [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane is COCO[C@@H]1[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1C/C=C(\C)CBr.
What is the InChIKey of [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ULRLHFKKYZEUCR-CIFOEUDSSA-N. The full InChI is InChI=1S/C22H43BrO3Si/c1-15(13-23)11-12-19-18(4)20(26-27(9,10)22(5,6)7)16(2)17(3)21(19)25-14-24-8/h11,16-21H,12-14H2,1-10H3/b15-11+/t16-,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane?
[(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 463.57 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,6R)-3-[(E)-4-bromo-3-methylbut-2-enyl]-4-(methoxymethoxy)-2,5,6-trimethylcyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 157351537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).