[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

C74H128O13Si3 — CID 160928869

IUPAC[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
SMILESCC(CO)(CO)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.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/C46H84O6Si3.C28H44O7/c1-11-53(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;1-28(18-29,19-30)20-35-27(34)12-8-3-2-7-11-23-24(26(33)17-25(23)32)16-15-22(31)14-13-21-9-5-4-6-10-21/h20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3;2,4-7,9-10,22-26,29-33H,3,8,11-20H2,1H3/b25-20-;7-2-/t40-,41+,42+,43-,44+,45?,46?;22-,23+,24+,25-,26+/m00/s1
InChIKeySSZMYDDPVKEUKL-JOHUYQSLSA-N
MW1310.08 g/mol
LogP15.83
Rot. Bonds43

About [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

[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 (PubChem CID 160928869) has the molecular formula C74H128O13Si3 and a molecular weight of 1310.08 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160928869
Molecular FormulaC74H128O13Si3
Molecular Weight1310.08 g/mol
Exact Mass1308.87
IUPAC Name[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
SMILESCC(CO)(CO)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.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/C46H84O6Si3.C28H44O7/c1-11-53(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;1-28(18-29,19-30)20-35-27(34)12-8-3-2-7-11-23-24(26(33)17-25(23)32)16-15-22(31)14-13-21-9-5-4-6-10-21/h20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3;2,4-7,9-10,22-26,29-33H,3,8,11-20H2,1H3/b25-20-;7-2-/t40-,41+,42+,43-,44+,45?,46?;22-,23+,24+,25-,26+/m00/s1
InChIKeySSZMYDDPVKEUKL-JOHUYQSLSA-N
XLogP15.83
TPSA182.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.08
LogP ≤ 515.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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 [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 with MolForge

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Related Compounds

[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
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
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
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
acetic acid;2-(diethylamino)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 24856666
[3-hydroxy-2-(hydroxymethyl)propanoyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 90141827
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669118
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(CO)(CO)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.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 [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?
The InChIKey is SSZMYDDPVKEUKL-JOHUYQSLSA-N. The full InChI is InChI=1S/C46H84O6Si3.C28H44O7/c1-11-53(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;1-28(18-29,19-30)20-35-27(34)12-8-3-2-7-11-23-24(26(33)17-25(23)32)16-15-22(31)14-13-21-9-5-4-6-10-21/h20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3;2,4-7,9-10,22-26,29-33H,3,8,11-20H2,1H3/b25-20-;7-2-/t40-,41+,42+,43-,44+,45?,46?;22-,23+,24+,25-,26+/m00/s1.
What are the key properties of [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?
[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 has a molecular weight of 1310.08 g/mol, XLogP of 15.83, 43 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160928869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).