(3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol

C24H31Br3O2Si — CID 11828260

IUPAC(3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol
SMILESCC(C)(C)[Si](OCCCC[C@H](O)[C@H](Br)C=C(Br)Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31Br3O2Si/c1-24(2,3)30(19-12-6-4-7-13-19,20-14-8-5-9-15-20)29-17-11-10-16-22(28)21(25)18-23(26)27/h4-9,12-15,18,21-22,28H,10-11,16-17H2,1-3H3/t21-,22+/m1/s1
InChIKeyYUOVBIXBQQCQJG-YADHBBJMSA-N
MW619.31 g/mol
LogP6.49
Rot. Bonds10

About (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol

(3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol (PubChem CID 11828260) has the molecular formula C24H31Br3O2Si and a molecular weight of 619.31 g/mol. Its IUPAC name is (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol.

Molecular Properties

Compound Name(3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol
PubChem CID11828260
Molecular FormulaC24H31Br3O2Si
Molecular Weight619.31 g/mol
Exact Mass615.96
IUPAC Name(3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol
SMILESCC(C)(C)[Si](OCCCC[C@H](O)[C@H](Br)C=C(Br)Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31Br3O2Si/c1-24(2,3)30(19-12-6-4-7-13-19,20-14-8-5-9-15-20)29-17-11-10-16-22(28)21(25)18-23(26)27/h4-9,12-15,18,21-22,28H,10-11,16-17H2,1-3H3/t21-,22+/m1/s1
InChIKeyYUOVBIXBQQCQJG-YADHBBJMSA-N
XLogP6.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.31
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
8-bromooctoxy-tert-butyl-diphenylsilane
CID 22444390
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
(3R)-1-[tert-butyl(diphenyl)silyl]oxytetradecan-3-ol
CID 10096198
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol?
The IUPAC name of (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol (CID 11828260) is (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol.
What is the SMILES notation for (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol?
The canonical SMILES for (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol is CC(C)(C)[Si](OCCCC[C@H](O)[C@H](Br)C=C(Br)Br)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol?
The InChIKey is YUOVBIXBQQCQJG-YADHBBJMSA-N. The full InChI is InChI=1S/C24H31Br3O2Si/c1-24(2,3)30(19-12-6-4-7-13-19,20-14-8-5-9-15-20)29-17-11-10-16-22(28)21(25)18-23(26)27/h4-9,12-15,18,21-22,28H,10-11,16-17H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol?
(3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol has a molecular weight of 619.31 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol is sourced from PubChem (CID 11828260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).