[(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane

C46H86O12Si8 — CID 139183881

IUPAC[(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)O[Si@@]1(C2CCCC2)O[Si@@]2(C3CCCC3)O[Si@](O)(C3CCCC3)O[Si@@]3(C4CCCC4)O[Si@](O[C@@H]4CC/C=C\CCC4)(C4CCCC4)O[Si@@](C4CCCC4)(O1)O[Si@@](C1CCCC1)(O2)O3
InChIInChI=1S/C46H86O12Si8/c1-59(2,3)49-62(42-29-13-14-30-42)54-64(44-33-17-18-34-44)51-60(47,40-25-9-10-26-40)50-63(43-31-15-16-32-43)52-61(41-27-11-12-28-41,48-39-23-7-5-4-6-8-24-39)53-65(55-62,45-35-19-20-36-45)58-66(56-63,57-64)46-37-21-22-38-46/h4-5,39-47H,6-38H2,1-3H3/b5-4-/t39-,60+,61-,62+,63+,64-,65+,66-/m1/s1
InChIKeyQAMYQUSZSDGQQH-LMVRCEPRSA-N
MW1055.87 g/mol
LogP13.11
Rot. Bonds11

About [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane

[(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane (PubChem CID 139183881) has the molecular formula C46H86O12Si8 and a molecular weight of 1055.87 g/mol. Its IUPAC name is [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane
PubChem CID139183881
Molecular FormulaC46H86O12Si8
Molecular Weight1055.87 g/mol
Exact Mass1054.43
IUPAC Name[(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)O[Si@@]1(C2CCCC2)O[Si@@]2(C3CCCC3)O[Si@](O)(C3CCCC3)O[Si@@]3(C4CCCC4)O[Si@](O[C@@H]4CC/C=C\CCC4)(C4CCCC4)O[Si@@](C4CCCC4)(O1)O[Si@@](C1CCCC1)(O2)O3
InChIInChI=1S/C46H86O12Si8/c1-59(2,3)49-62(42-29-13-14-30-42)54-64(44-33-17-18-34-44)51-60(47,40-25-9-10-26-40)50-63(43-31-15-16-32-43)52-61(41-27-11-12-28-41,48-39-23-7-5-4-6-8-24-39)53-65(55-62,45-35-19-20-36-45)58-66(56-63,57-64)46-37-21-22-38-46/h4-5,39-47H,6-38H2,1-3H3/b5-4-/t39-,60+,61-,62+,63+,64-,65+,66-/m1/s1
InChIKeyQAMYQUSZSDGQQH-LMVRCEPRSA-N
XLogP13.11
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.87
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane?
The IUPAC name of [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane (CID 139183881) is [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane is C[Si](C)(C)O[Si@@]1(C2CCCC2)O[Si@@]2(C3CCCC3)O[Si@](O)(C3CCCC3)O[Si@@]3(C4CCCC4)O[Si@](O[C@@H]4CC/C=C\CCC4)(C4CCCC4)O[Si@@](C4CCCC4)(O1)O[Si@@](C1CCCC1)(O2)O3.
What is the InChIKey of [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane?
The InChIKey is QAMYQUSZSDGQQH-LMVRCEPRSA-N. The full InChI is InChI=1S/C46H86O12Si8/c1-59(2,3)49-62(42-29-13-14-30-42)54-64(44-33-17-18-34-44)51-60(47,40-25-9-10-26-40)50-63(43-31-15-16-32-43)52-61(41-27-11-12-28-41,48-39-23-7-5-4-6-8-24-39)53-65(55-62,45-35-19-20-36-45)58-66(56-63,57-64)46-37-21-22-38-46/h4-5,39-47H,6-38H2,1-3H3/b5-4-/t39-,60+,61-,62+,63+,64-,65+,66-/m1/s1.
What are the key properties of [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane?
[(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane has a molecular weight of 1055.87 g/mol, XLogP of 13.11, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7R,9S,11R,14S)-7-[(1S,4Z)-cyclooct-4-en-1-yl]oxy-1,3,5,7,9,11,14-heptacyclopentyl-14-hydroxy-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 139183881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).