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

C44H87IO8Si3 — CID 10819708

IUPAC2-[[(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
SMILESCCCCC[C@@H](CC/C=C/[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/C44H87IO8Si3/c1-11-12-15-20-38(49-35-46-29-32-54(2,3)4)21-17-18-23-40(51-37-48-31-34-56(8,9)10)42-25-27-44(53-42)43-26-24-41(52-43)39(22-16-13-14-19-28-45)50-36-47-30-33-55(5,6)7/h18-19,23,28,38-44H,11-17,20-22,24-27,29-37H2,1-10H3/b23-18+,28-19+/t38-,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeyQXQYUFXGYQXVNC-GNDUIFIJSA-N
MW955.33 g/mol
LogP12.60
Rot. Bonds34

About 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

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 (PubChem CID 10819708) has the molecular formula C44H87IO8Si3 and a molecular weight of 955.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID10819708
Molecular FormulaC44H87IO8Si3
Molecular Weight955.33 g/mol
Exact Mass954.48
IUPAC Name2-[[(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
SMILESCCCCC[C@@H](CC/C=C/[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/C44H87IO8Si3/c1-11-12-15-20-38(49-35-46-29-32-54(2,3)4)21-17-18-23-40(51-37-48-31-34-56(8,9)10)42-25-27-44(53-42)43-26-24-41(52-43)39(22-16-13-14-19-28-45)50-36-47-30-33-55(5,6)7/h18-19,23,28,38-44H,11-17,20-22,24-27,29-37H2,1-10H3/b23-18+,28-19+/t38-,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeyQXQYUFXGYQXVNC-GNDUIFIJSA-N
XLogP12.60
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.33
LogP ≤ 512.60
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one
CID 101400844
(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
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
(Z)-1-bromo-7-[[(Z)-1-bromopentadec-3-en-7-yl]oxymethoxymethoxy]pentadec-3-ene
CID 163288032
2-[[(E,5S,9R)-11-(methoxymethoxy)-9-tributylstannylundec-10-en-5-yl]oxymethoxy]ethyl-trimethylsilane
CID 177477442
[(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
2-[1-[1-(oxiran-2-yl)dec-2-enoxy]dec-2-enyl]oxirane
CID 57193247
2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane
CID 57113560
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@@H](CC/C=C/[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-[(E,1R,6S)-1,6-bis(2-trimethylsilylethoxymethoxy)undec-2-enyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is QXQYUFXGYQXVNC-GNDUIFIJSA-N. The full InChI is InChI=1S/C44H87IO8Si3/c1-11-12-15-20-38(49-35-46-29-32-54(2,3)4)21-17-18-23-40(51-37-48-31-34-56(8,9)10)42-25-27-44(53-42)43-26-24-41(52-43)39(22-16-13-14-19-28-45)50-36-47-30-33-55(5,6)7/h18-19,23,28,38-44H,11-17,20-22,24-27,29-37H2,1-10H3/b23-18+,28-19+/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-[(E,1R,6S)-1,6-bis(2-trimethylsilylethoxymethoxy)undec-2-enyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane?
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 has a molecular weight of 955.33 g/mol, XLogP of 12.60, 34 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-[(E,1R,6S)-1,6-bis(2-trimethylsilylethoxymethoxy)undec-2-enyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 10819708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).