6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid

C51H52O15Si9 — CID 91162716

IUPAC6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid
SMILESC=C(CCCC[Si](C)(C)O[Si]12O[Si]3(c4ccccc4)O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si]1(c5ccccc5)O[Si](c5ccccc5)(O2)O[Si](c2ccccc2)(O3)O[Si](c2ccccc2)(O4)O1)C(=O)O
InChIInChI=1S/C51H52O15Si9/c1-43(51(52)53)27-25-26-42-67(2,3)54-75-64-72(48-36-19-8-20-37-48)58-69(45-30-13-5-14-31-45)55-68(44-28-11-4-12-29-44)56-70(60-72,46-32-15-6-16-33-46)62-74(66-75,50-40-23-10-24-41-50)63-71(57-68,47-34-17-7-18-35-47)61-73(59-69,65-75)49-38-21-9-22-39-49/h4-24,28-41H,1,25-27,42H2,2-3H3,(H,52,53)
InChIKeyRFFVWOWRJTUHQJ-UHFFFAOYSA-N
MW1157.74 g/mol
LogP4.64
Rot. Bonds15

About 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid

6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid (PubChem CID 91162716) has the molecular formula C51H52O15Si9 and a molecular weight of 1157.74 g/mol. Its IUPAC name is 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid
PubChem CID91162716
Molecular FormulaC51H52O15Si9
Molecular Weight1157.74 g/mol
Exact Mass1156.12
IUPAC Name6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid
SMILESC=C(CCCC[Si](C)(C)O[Si]12O[Si]3(c4ccccc4)O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si]1(c5ccccc5)O[Si](c5ccccc5)(O2)O[Si](c2ccccc2)(O3)O[Si](c2ccccc2)(O4)O1)C(=O)O
InChIInChI=1S/C51H52O15Si9/c1-43(51(52)53)27-25-26-42-67(2,3)54-75-64-72(48-36-19-8-20-37-48)58-69(45-30-13-5-14-31-45)55-68(44-28-11-4-12-29-44)56-70(60-72,46-32-15-6-16-33-46)62-74(66-75,50-40-23-10-24-41-50)63-71(57-68,47-34-17-7-18-35-47)61-73(59-69,65-75)49-38-21-9-22-39-49/h4-24,28-41H,1,25-27,42H2,2-3H3,(H,52,53)
InChIKeyRFFVWOWRJTUHQJ-UHFFFAOYSA-N
XLogP4.64
TPSA157.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid with MolForge

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Related Compounds

dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-[[3,5,7-tris[[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]oxy]-9,11,13,15-tetraphenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy]silane
CID 102278040
5-[dimethyl(trimethylsilyloxy)silyl]-2-methylidenepentanoic acid
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2-methylidene-9-phenoxynonanoic acid
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2-methylidene-12-phenyldodecanoic acid
CID 54253232
2-methylidene-6-tris(trimethylsilyloxysilyl)silylhexanoic acid
CID 173288745
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CID 20542368
2-methylidene-12-naphthalen-2-yloxydodecanoic acid
CID 118914918
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CID 69118432
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
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CID 70583172
2-methylidene-5-(3-phenoxypropoxy)pentanoic acid
CID 70178682

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid?
The IUPAC name of 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid (CID 91162716) is 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid.
What is the SMILES notation for 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid?
The canonical SMILES for 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid is C=C(CCCC[Si](C)(C)O[Si]12O[Si]3(c4ccccc4)O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si]1(c5ccccc5)O[Si](c5ccccc5)(O2)O[Si](c2ccccc2)(O3)O[Si](c2ccccc2)(O4)O1)C(=O)O.
What is the InChIKey of 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid?
The InChIKey is RFFVWOWRJTUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52O15Si9/c1-43(51(52)53)27-25-26-42-67(2,3)54-75-64-72(48-36-19-8-20-37-48)58-69(45-30-13-5-14-31-45)55-68(44-28-11-4-12-29-44)56-70(60-72,46-32-15-6-16-33-46)62-74(66-75,50-40-23-10-24-41-50)63-71(57-68,47-34-17-7-18-35-47)61-73(59-69,65-75)49-38-21-9-22-39-49/h4-24,28-41H,1,25-27,42H2,2-3H3,(H,52,53).
What are the key properties of 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid?
6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid has a molecular weight of 1157.74 g/mol, XLogP of 4.64, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)oxy-dimethylsilyl]-2-methylidenehexanoic acid is sourced from PubChem (CID 91162716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).