2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane

C44H89IO8Si3 — CID 10581746

IUPAC2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane
SMILESCCCC[C@@H](CCCCC[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC/C=C/I)OCOCC[Si](C)(C)C)O2)O1)OCOCC[Si](C)(C)C
InChIInChI=1S/C44H89IO8Si3/c1-11-12-20-38(49-35-46-29-32-54(2,3)4)21-16-15-18-23-40(51-37-48-31-34-56(8,9)10)42-25-27-44(53-42)43-26-24-41(52-43)39(22-17-13-14-19-28-45)50-36-47-30-33-55(5,6)7/h19,28,38-44H,11-18,20-27,29-37H2,1-10H3/b28-19+/t38-,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeySQBYQGINDCCKIJ-VEWNFLIPSA-N
MW957.35 g/mol
LogP12.82
Rot. Bonds35

About 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane

2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane (PubChem CID 10581746) has the molecular formula C44H89IO8Si3 and a molecular weight of 957.35 g/mol. Its IUPAC name is 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane
PubChem CID10581746
Molecular FormulaC44H89IO8Si3
Molecular Weight957.35 g/mol
Exact Mass956.49
IUPAC Name2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane
SMILESCCCC[C@@H](CCCCC[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC/C=C/I)OCOCC[Si](C)(C)C)O2)O1)OCOCC[Si](C)(C)C
InChIInChI=1S/C44H89IO8Si3/c1-11-12-20-38(49-35-46-29-32-54(2,3)4)21-16-15-18-23-40(51-37-48-31-34-56(8,9)10)42-25-27-44(53-42)43-26-24-41(52-43)39(22-17-13-14-19-28-45)50-36-47-30-33-55(5,6)7/h19,28,38-44H,11-18,20-27,29-37H2,1-10H3/b28-19+/t38-,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeySQBYQGINDCCKIJ-VEWNFLIPSA-N
XLogP12.82
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.35
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R,6S)-1,6-bis(2-trimethylsilylethoxymethoxy)undec-2-enyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane
CID 10819708
(6R)-6-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-6-(2-trimethylsilylethoxymethoxy)hexan-1-ol
CID 10605526
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
(2S)-3-[(Z)-hexadec-1-enoxy]-2-(2-trimethylsilylethoxymethoxy)propan-1-ol
CID 11059329
2-[[(E,5S,9R)-11-(methoxymethoxy)-9-tributylstannylundec-10-en-5-yl]oxymethoxy]ethyl-trimethylsilane
CID 177477442
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
(15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-15-[tert-butyl(dimethyl)silyl]oxypentadecanoic acid
CID 10985839
(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
CID 177437350
[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate
CID 11650555
[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate
CID 25187608
2-(1-tetradecoxyicosyl)oxirane
CID 88767792
methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate
CID 10260118

Frequently Asked Questions

What is the IUPAC name of 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane (CID 10581746) is 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane is CCCC[C@@H](CCCCC[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC/C=C/I)OCOCC[Si](C)(C)C)O2)O1)OCOCC[Si](C)(C)C.
What is the InChIKey of 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is SQBYQGINDCCKIJ-VEWNFLIPSA-N. The full InChI is InChI=1S/C44H89IO8Si3/c1-11-12-20-38(49-35-46-29-32-54(2,3)4)21-16-15-18-23-40(51-37-48-31-34-56(8,9)10)42-25-27-44(53-42)43-26-24-41(52-43)39(22-17-13-14-19-28-45)50-36-47-30-33-55(5,6)7/h19,28,38-44H,11-18,20-27,29-37H2,1-10H3/b28-19+/t38-,39+,40+,41+,42+,43+,44+/m0/s1.
What are the key properties of 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane?
2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 957.35 g/mol, XLogP of 12.82, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 10581746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).