[2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane

C93H172O12Si6 — CID 159778370

IUPAC[2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
SMILESCCC(C)(CO)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C[C@@H]1O[Si](CC)(CC)CC.CC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C47H88O6Si3.C46H84O6Si3/c1-12-47(11,38-48)39-50-46(49)32-28-23-22-27-31-42-43(36-35-41(51-54(13-2,14-3)15-4)34-33-40-29-25-24-26-30-40)45(53-56(19-8,20-9)21-10)37-44(42)52-55(16-5,17-6)18-7;1-11-53(12-2,13-3)50-40(31-30-39-27-23-22-24-28-39)32-33-42-41(29-25-20-21-26-34-46-47-36-45(10,37-48-46)38-49-46)43(51-54(14-4,15-5)16-6)35-44(42)52-55(17-7,18-8)19-9/h22,24-27,29-30,41-45,48H,12-21,23,28,31-39H2,1-11H3;20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3/b27-22-;25-20-/t41-,42+,43+,44-,45+,47?;40-,41+,42+,43-,44+,45?,46?/m00/s1
InChIKeyNHAPGMCCVWYWQD-VXMJPOKDSA-N
MW1650.90 g/mol
LogP26.34
Rot. Bonds58

About [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane

[2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane (PubChem CID 159778370) has the molecular formula C93H172O12Si6 and a molecular weight of 1650.90 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
PubChem CID159778370
Molecular FormulaC93H172O12Si6
Molecular Weight1650.90 g/mol
Exact Mass1649.15
IUPAC Name[2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
SMILESCCC(C)(CO)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C[C@@H]1O[Si](CC)(CC)CC.CC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C47H88O6Si3.C46H84O6Si3/c1-12-47(11,38-48)39-50-46(49)32-28-23-22-27-31-42-43(36-35-41(51-54(13-2,14-3)15-4)34-33-40-29-25-24-26-30-40)45(53-56(19-8,20-9)21-10)37-44(42)52-55(16-5,17-6)18-7;1-11-53(12-2,13-3)50-40(31-30-39-27-23-22-24-28-39)32-33-42-41(29-25-20-21-26-34-46-47-36-45(10,37-48-46)38-49-46)43(51-54(14-4,15-5)16-6)35-44(42)52-55(17-7,18-8)19-9/h22,24-27,29-30,41-45,48H,12-21,23,28,31-39H2,1-11H3;20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3/b27-22-;25-20-/t41-,42+,43+,44-,45+,47?;40-,41+,42+,43-,44+,45?,46?/m00/s1
InChIKeyNHAPGMCCVWYWQD-VXMJPOKDSA-N
XLogP26.34
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds58
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001650.90
LogP ≤ 526.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane with MolForge

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Related Compounds

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
CID 160928869
triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
CID 67269154
propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
CID 171042383
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 23649139
lithium;methane;methyl (Z)-7-[(1R,2S,3R,5S)-3-methyl-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-5-tri(propan-2-yl)silyloxycyclopentyl]hept-5-enoate;(Z)-7-[(1R,2S,3R,5S)-3-methyl-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-5-tri(propan-2-yl)silyloxycyclopentyl]hept-5-enoic acid;hydroxide;hydrate
CID 159324761
(Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride
CID 157480393
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166838067
methyl (Z)-7-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 140538305
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
The IUPAC name of [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane (CID 159778370) is [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane.
What is the SMILES notation for [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
The canonical SMILES for [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane is CCC(C)(CO)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C[C@@H]1O[Si](CC)(CC)CC.CC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
The InChIKey is NHAPGMCCVWYWQD-VXMJPOKDSA-N. The full InChI is InChI=1S/C47H88O6Si3.C46H84O6Si3/c1-12-47(11,38-48)39-50-46(49)32-28-23-22-27-31-42-43(36-35-41(51-54(13-2,14-3)15-4)34-33-40-29-25-24-26-30-40)45(53-56(19-8,20-9)21-10)37-44(42)52-55(16-5,17-6)18-7;1-11-53(12-2,13-3)50-40(31-30-39-27-23-22-24-28-39)32-33-42-41(29-25-20-21-26-34-46-47-36-45(10,37-48-46)38-49-46)43(51-54(14-4,15-5)16-6)35-44(42)52-55(17-7,18-8)19-9/h22,24-27,29-30,41-45,48H,12-21,23,28,31-39H2,1-11H3;20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3/b27-22-;25-20-/t41-,42+,43+,44-,45+,47?;40-,41+,42+,43-,44+,45?,46?/m00/s1.
What are the key properties of [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
[2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane has a molecular weight of 1650.90 g/mol, XLogP of 26.34, 58 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-methylbutyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate;triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane is sourced from PubChem (CID 159778370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).