(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol

C20H40Br2O3Si2 — CID 101044260

IUPAC(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(O)C(Br)Br
InChIInChI=1S/C20H40Br2O3Si2/c1-18(2,3)26(7,8)24-14-15-13-16(11-12-20(15,23)17(21)22)25-27(9,10)19(4,5)6/h13,16-17,23H,11-12,14H2,1-10H3/t16-,20-/m0/s1
InChIKeyMBWUNYDXBOMNHG-JXFKEZNVSA-N
MW544.52 g/mol
LogP6.97
Rot. Bonds6

About (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol

(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol (PubChem CID 101044260) has the molecular formula C20H40Br2O3Si2 and a molecular weight of 544.52 g/mol. Its IUPAC name is (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol
PubChem CID101044260
Molecular FormulaC20H40Br2O3Si2
Molecular Weight544.52 g/mol
Exact Mass542.09
IUPAC Name(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(O)C(Br)Br
InChIInChI=1S/C20H40Br2O3Si2/c1-18(2,3)26(7,8)24-14-15-13-16(11-12-20(15,23)17(21)22)25-27(9,10)19(4,5)6/h13,16-17,23H,11-12,14H2,1-10H3/t16-,20-/m0/s1
InChIKeyMBWUNYDXBOMNHG-JXFKEZNVSA-N
XLogP6.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol?
The IUPAC name of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol (CID 101044260) is (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol?
The canonical SMILES for (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol is CC(C)(C)[Si](C)(C)OCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(O)C(Br)Br.
What is the InChIKey of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol?
The InChIKey is MBWUNYDXBOMNHG-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H40Br2O3Si2/c1-18(2,3)26(7,8)24-14-15-13-16(11-12-20(15,23)17(21)22)25-27(9,10)19(4,5)6/h13,16-17,23H,11-12,14H2,1-10H3/t16-,20-/m0/s1.
What are the key properties of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol?
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol has a molecular weight of 544.52 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(dibromomethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 101044260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).