tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane

C26H51IO2Si2 — CID 102503133

IUPACtert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I
InChIInChI=1S/C26H51IO2Si2/c1-13-18-24(28-30(11,12)26(8,9)10)21(6)19-23(14-2)25(22(7)20-27)29-31(15-3,16-4)17-5/h13,19-20,23-25H,1,14-18H2,2-12H3/b21-19+,22-20+/t23-,24-,25-/m0/s1
InChIKeyXOAXTQBGPQELCX-RWQNLNEMSA-N
MW578.77 g/mol
LogP9.65
Rot. Bonds14

About tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane

tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane (PubChem CID 102503133) has the molecular formula C26H51IO2Si2 and a molecular weight of 578.77 g/mol. Its IUPAC name is tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane
PubChem CID102503133
Molecular FormulaC26H51IO2Si2
Molecular Weight578.77 g/mol
Exact Mass578.25
IUPAC Nametert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I
InChIInChI=1S/C26H51IO2Si2/c1-13-18-24(28-30(11,12)26(8,9)10)21(6)19-23(14-2)25(22(7)20-27)29-31(15-3,16-4)17-5/h13,19-20,23-25H,1,14-18H2,2-12H3/b21-19+,22-20+/t23-,24-,25-/m0/s1
InChIKeyXOAXTQBGPQELCX-RWQNLNEMSA-N
XLogP9.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(E,2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methyloct-6-en-2-yl]oxy-dimethylsilane
CID 24756021
tert-butyl-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane
CID 87797735
tert-butyl-[(1S,3S)-5-iodo-2,2-dimethyl-1-[(E)-prop-1-enyl]-3-trimethylsilyloxypentoxy]-dimethylsilane
CID 134938743
(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
CID 134953226
tert-butyl-[(Z,1S,3S)-6-iodo-2,2-dimethyl-1-[(E)-prop-1-enyl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane
CID 138977255
tert-butyl-[(3S,4S,5E,8R)-3,6-dimethyl-8-triethylsilyloxyundeca-1,5-dien-4-yl]oxy-dimethylsilane
CID 11430610
tert-butyl-[(2R,3S,4R,5S,6S,7Z)-1-iodo-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dien-3-yl]oxy-dimethylsilane
CID 16069310
(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-ol
CID 17755058
(1E,4R,5R,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylnona-1,7-dien-4-ol
CID 60153332
triethyl-[(3E,5R,6R,7E,9R)-1-iodo-5,7,9-trimethyldodeca-3,7-dien-6-yl]oxysilane
CID 122211712
tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane
CID 134887168
tert-butyl-[(E,2R,3R,4S)-1-iodo-2,4,7-trimethyloct-5-en-3-yl]oxy-dimethylsilane
CID 134933973

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane (CID 102503133) is tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane is C=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I.
What is the InChIKey of tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane?
The InChIKey is XOAXTQBGPQELCX-RWQNLNEMSA-N. The full InChI is InChI=1S/C26H51IO2Si2/c1-13-18-24(28-30(11,12)26(8,9)10)21(6)19-23(14-2)25(22(7)20-27)29-31(15-3,16-4)17-5/h13,19-20,23-25H,1,14-18H2,2-12H3/b21-19+,22-20+/t23-,24-,25-/m0/s1.
What are the key properties of tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane?
tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane has a molecular weight of 578.77 g/mol, XLogP of 9.65, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 102503133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).