tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate

C19H35IO3Si — CID 15384704

IUPACtert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate
SMILESC[C@H](/C=C/I)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35IO3Si/c1-15(13-14-20)16(23-24(8,9)19(5,6)7)11-10-12-17(21)22-18(2,3)4/h10,12-16H,11H2,1-9H3/b12-10+,14-13+/t15-,16+/m1/s1
InChIKeySOSLCNBKMNQMSX-LLMNSZGMSA-N
MW466.48 g/mol
LogP6.25
Rot. Bonds7

About tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate

tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate (PubChem CID 15384704) has the molecular formula C19H35IO3Si and a molecular weight of 466.48 g/mol. Its IUPAC name is tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate
PubChem CID15384704
Molecular FormulaC19H35IO3Si
Molecular Weight466.48 g/mol
Exact Mass466.14
IUPAC Nametert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate
SMILESC[C@H](/C=C/I)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35IO3Si/c1-15(13-14-20)16(23-24(8,9)19(5,6)7)11-10-12-17(21)22-18(2,3)4/h10,12-16H,11H2,1-9H3/b12-10+,14-13+/t15-,16+/m1/s1
InChIKeySOSLCNBKMNQMSX-LLMNSZGMSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate
CID 11729487
ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate
CID 12000507
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379849
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate
CID 42624978
methyl (2E,4R,5R,7E)-8-iodo-2,4,7-trimethyl-5-triethylsilyloxyocta-2,7-dienoate
CID 44466010

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate?
The IUPAC name of tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate (CID 15384704) is tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate is C[C@H](/C=C/I)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate?
The InChIKey is SOSLCNBKMNQMSX-LLMNSZGMSA-N. The full InChI is InChI=1S/C19H35IO3Si/c1-15(13-14-20)16(23-24(8,9)19(5,6)7)11-10-12-17(21)22-18(2,3)4/h10,12-16H,11H2,1-9H3/b12-10+,14-13+/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate?
tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate has a molecular weight of 466.48 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate is sourced from PubChem (CID 15384704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).