methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate

C13H25BrO3Si — CID 90776555

IUPACmethyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
SMILESCOC(=O)CC[C@@H](C=CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25BrO3Si/c1-13(2,3)18(5,6)17-11(9-10-14)7-8-12(15)16-4/h9-11H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyYQYUGKUIVQPGES-NSHDSACASA-N
MW337.33 g/mol
LogP4.24
Rot. Bonds6

About methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate

methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate (PubChem CID 90776555) has the molecular formula C13H25BrO3Si and a molecular weight of 337.33 g/mol. Its IUPAC name is methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.

Molecular Properties

Compound Namemethyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
PubChem CID90776555
Molecular FormulaC13H25BrO3Si
Molecular Weight337.33 g/mol
Exact Mass336.08
IUPAC Namemethyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
SMILESCOC(=O)CC[C@@H](C=CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25BrO3Si/c1-13(2,3)18(5,6)17-11(9-10-14)7-8-12(15)16-4/h9-11H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyYQYUGKUIVQPGES-NSHDSACASA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 72708009
(2R)-5-((tert-butyldimethylsilyl)oxy)hept-6-en-2-yl 2-bromoacetate
CID 145865190
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 56964829
methyl (E,4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 59372907
Methyl 6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72273544
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 76451001
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 87513690
methyl (E)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 87513962
methyl (E,4R)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 89058032
methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 140552613
methyl (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoate
CID 144689661
6-Bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 145483281

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The IUPAC name of methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate (CID 90776555) is methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.
What is the SMILES notation for methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The canonical SMILES for methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is COC(=O)CC[C@@H](C=CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The InChIKey is YQYUGKUIVQPGES-NSHDSACASA-N. The full InChI is InChI=1S/C13H25BrO3Si/c1-13(2,3)18(5,6)17-11(9-10-14)7-8-12(15)16-4/h9-11H,7-8H2,1-6H3/t11-/m0/s1.
What are the key properties of methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate has a molecular weight of 337.33 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is sourced from PubChem (CID 90776555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).