propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate

C41H76O5Si3 — CID 23649139

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C41H76O5Si3/c1-12-48(13-2,14-3)44-36(30-29-35-25-21-20-22-26-35)31-32-38-37(27-23-18-19-24-28-41(42)43-34(7)8)40(33-39(38)45-47(9,10)11)46-49(15-4,16-5)17-6/h18,20-23,25-26,34,36-40H,12-17,19,24,27-33H2,1-11H3/b23-18-/t36-,37+,38+,39+,40-/m0/s1
InChIKeyIMOBTFWTPMJYMA-YRXQCNAXSA-N
MW733.31 g/mol
LogP12.10
Rot. Bonds25

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate (PubChem CID 23649139) has the molecular formula C41H76O5Si3 and a molecular weight of 733.31 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate
PubChem CID23649139
Molecular FormulaC41H76O5Si3
Molecular Weight733.31 g/mol
Exact Mass732.50
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C41H76O5Si3/c1-12-48(13-2,14-3)44-36(30-29-35-25-21-20-22-26-35)31-32-38-37(27-23-18-19-24-28-41(42)43-34(7)8)40(33-39(38)45-47(9,10)11)46-49(15-4,16-5)17-6/h18,20-23,25-26,34,36-40H,12-17,19,24,27-33H2,1-11H3/b23-18-/t36-,37+,38+,39+,40-/m0/s1
InChIKeyIMOBTFWTPMJYMA-YRXQCNAXSA-N
XLogP12.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
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
[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
[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
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031323
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
4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate
CID 70913363
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate (CID 23649139) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate is CC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate?
The InChIKey is IMOBTFWTPMJYMA-YRXQCNAXSA-N. The full InChI is InChI=1S/C41H76O5Si3/c1-12-48(13-2,14-3)44-36(30-29-35-25-21-20-22-26-35)31-32-38-37(27-23-18-19-24-28-41(42)43-34(7)8)40(33-39(38)45-47(9,10)11)46-49(15-4,16-5)17-6/h18,20-23,25-26,34,36-40H,12-17,19,24,27-33H2,1-11H3/b23-18-/t36-,37+,38+,39+,40-/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate has a molecular weight of 733.31 g/mol, XLogP of 12.10, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 23649139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).