prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate

C18H31BrO3Si — CID 66560282

IUPACprop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate
SMILESC=CCOC(=O)[C@@H](C)[C@@H](CCCC#CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31BrO3Si/c1-8-14-21-17(20)15(2)16(12-10-9-11-13-19)22-23(6,7)18(3,4)5/h8,15-16H,1,9-10,12,14H2,2-7H3/t15-,16+/m0/s1
InChIKeyDLSWRMDBXUIWHG-JKSUJKDBSA-N
MW403.43 g/mol
LogP5.27
Rot. Bonds9

About prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate

prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate (PubChem CID 66560282) has the molecular formula C18H31BrO3Si and a molecular weight of 403.43 g/mol. Its IUPAC name is prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate
PubChem CID66560282
Molecular FormulaC18H31BrO3Si
Molecular Weight403.43 g/mol
Exact Mass402.12
IUPAC Nameprop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate
SMILESC=CCOC(=O)[C@@H](C)[C@@H](CCCC#CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31BrO3Si/c1-8-14-21-17(20)15(2)16(12-10-9-11-13-19)22-23(6,7)18(3,4)5/h8,15-16H,1,9-10,12,14H2,2-7H3/t15-,16+/m0/s1
InChIKeyDLSWRMDBXUIWHG-JKSUJKDBSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid
CID 135039835
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
CID 134948843
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylhex-5-ynoate
CID 50915307
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-one
CID 553195
tert-butyl (2S,3S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate
CID 87348682
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-enoate
CID 46918429
(7R)-7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-one
CID 10634857
prop-2-enyl (Z)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-2-enoate
CID 71544922
prop-2-enyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxypropanoate
CID 101138901

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate?
The IUPAC name of prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate (CID 66560282) is prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate.
What is the SMILES notation for prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate?
The canonical SMILES for prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate is C=CCOC(=O)[C@@H](C)[C@@H](CCCC#CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate?
The InChIKey is DLSWRMDBXUIWHG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H31BrO3Si/c1-8-14-21-17(20)15(2)16(12-10-9-11-13-19)22-23(6,7)18(3,4)5/h8,15-16H,1,9-10,12,14H2,2-7H3/t15-,16+/m0/s1.
What are the key properties of prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate?
prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate has a molecular weight of 403.43 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate is sourced from PubChem (CID 66560282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).