(Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol

C18H39BrO2Si2 — CID 101185870

IUPAC(Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol
SMILESCCC[C@@H](Br)[C@@H](O)C/C(=C/O[Si](C)(C)C(C)(C)C)C[Si](C)(C)C
InChIInChI=1S/C18H39BrO2Si2/c1-10-11-16(19)17(20)12-15(14-22(5,6)7)13-21-23(8,9)18(2,3)4/h13,16-17,20H,10-12,14H2,1-9H3/b15-13-/t16-,17+/m1/s1
InChIKeyXGMIVTJNKJLFPK-AMCSTGOPSA-N
MW423.58 g/mol
LogP6.54
Rot. Bonds9

About (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol

(Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol (PubChem CID 101185870) has the molecular formula C18H39BrO2Si2 and a molecular weight of 423.58 g/mol. Its IUPAC name is (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol.

Molecular Properties

Compound Name(Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol
PubChem CID101185870
Molecular FormulaC18H39BrO2Si2
Molecular Weight423.58 g/mol
Exact Mass422.17
IUPAC Name(Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol
SMILESCCC[C@@H](Br)[C@@H](O)C/C(=C/O[Si](C)(C)C(C)(C)C)C[Si](C)(C)C
InChIInChI=1S/C18H39BrO2Si2/c1-10-11-16(19)17(20)12-15(14-22(5,6)7)13-21-23(8,9)18(2,3)4/h13,16-17,20H,10-12,14H2,1-9H3/b15-13-/t16-,17+/m1/s1
InChIKeyXGMIVTJNKJLFPK-AMCSTGOPSA-N
XLogP6.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol?
The IUPAC name of (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol (CID 101185870) is (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol.
What is the SMILES notation for (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol?
The canonical SMILES for (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol is CCC[C@@H](Br)[C@@H](O)C/C(=C/O[Si](C)(C)C(C)(C)C)C[Si](C)(C)C.
What is the InChIKey of (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol?
The InChIKey is XGMIVTJNKJLFPK-AMCSTGOPSA-N. The full InChI is InChI=1S/C18H39BrO2Si2/c1-10-11-16(19)17(20)12-15(14-22(5,6)7)13-21-23(8,9)18(2,3)4/h13,16-17,20H,10-12,14H2,1-9H3/b15-13-/t16-,17+/m1/s1.
What are the key properties of (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol?
(Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol has a molecular weight of 423.58 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,5R)-5-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)oct-1-en-4-ol is sourced from PubChem (CID 101185870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).