methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate

C36H60O5Si2 — CID 46913236

IUPACmethyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate
SMILESCC[Si](CC)(CC)O[C@H](/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1C/C=C/CCCC(=O)OC)CCc1ccccc1
InChIInChI=1S/C36H60O5Si2/c1-8-42(9-2,10-3)40-31(26-25-30-21-17-16-18-22-30)27-28-33-32(23-19-14-15-20-24-36(38)39-7)34(37)29-35(33)41-43(11-4,12-5)13-6/h14,16-19,21-22,27-28,31-33,35H,8-13,15,20,23-26,29H2,1-7H3/b19-14+,28-27+/t31-,32+,33+,35+/m0/s1
InChIKeyXIQNXAASNMXIOO-SZNMDDKRSA-N
MW629.04 g/mol
LogP9.45
Rot. Bonds21

About methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate

methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate (PubChem CID 46913236) has the molecular formula C36H60O5Si2 and a molecular weight of 629.04 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate
PubChem CID46913236
Molecular FormulaC36H60O5Si2
Molecular Weight629.04 g/mol
Exact Mass628.40
IUPAC Namemethyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate
SMILESCC[Si](CC)(CC)O[C@H](/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1C/C=C/CCCC(=O)OC)CCc1ccccc1
InChIInChI=1S/C36H60O5Si2/c1-8-42(9-2,10-3)40-31(26-25-30-21-17-16-18-22-30)27-28-33-32(23-19-14-15-20-24-36(38)39-7)34(37)29-35(33)41-43(11-4,12-5)13-6/h14,16-19,21-22,27-28,31-33,35H,8-13,15,20,23-26,29H2,1-7H3/b19-14+,28-27+/t31-,32+,33+,35+/m0/s1
InChIKeyXIQNXAASNMXIOO-SZNMDDKRSA-N
XLogP9.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.04
LogP ≤ 59.45
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'}

Analyze methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
CID 142487381
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
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
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
N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 162300927
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 57022432
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 23649139
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70606675
methyl 8-phenyloct-5-enoate
CID 54063432
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
CID 158901397
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate (CID 46913236) is methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate is CC[Si](CC)(CC)O[C@H](/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1C/C=C/CCCC(=O)OC)CCc1ccccc1.
What is the InChIKey of methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?
The InChIKey is XIQNXAASNMXIOO-SZNMDDKRSA-N. The full InChI is InChI=1S/C36H60O5Si2/c1-8-42(9-2,10-3)40-31(26-25-30-21-17-16-18-22-30)27-28-33-32(23-19-14-15-20-24-36(38)39-7)34(37)29-35(33)41-43(11-4,12-5)13-6/h14,16-19,21-22,27-28,31-33,35H,8-13,15,20,23-26,29H2,1-7H3/b19-14+,28-27+/t31-,32+,33+,35+/m0/s1.
What are the key properties of methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?
methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate has a molecular weight of 629.04 g/mol, XLogP of 9.45, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 46913236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).