ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate

C41H52O4 — CID 70637099

IUPACethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
SMILESCCCCC(CCC[C@H]1CCC(=O)C1CCCCC=CC(=O)OCC)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H52O4/c1-3-5-27-37(28-19-20-33-31-32-39(42)38(33)29-17-6-7-18-30-40(43)44-4-2)45-41(34-21-11-8-12-22-34,35-23-13-9-14-24-35)36-25-15-10-16-26-36/h8-16,18,21-26,30,33,37-38H,3-7,17,19-20,27-29,31-32H2,1-2H3/t33-,37?,38?/m0/s1
InChIKeyPTNQOLSBTFWKJO-RJZGSXQISA-N
MW608.86 g/mol
LogP10.00
Rot. Bonds19

About ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate

ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate (PubChem CID 70637099) has the molecular formula C41H52O4 and a molecular weight of 608.86 g/mol. Its IUPAC name is ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
PubChem CID70637099
Molecular FormulaC41H52O4
Molecular Weight608.86 g/mol
Exact Mass608.39
IUPAC Nameethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
SMILESCCCCC(CCC[C@H]1CCC(=O)C1CCCCC=CC(=O)OCC)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H52O4/c1-3-5-27-37(28-19-20-33-31-32-39(42)38(33)29-17-6-7-18-30-40(43)44-4-2)45-41(34-21-11-8-12-22-34,35-23-13-9-14-24-35)36-25-15-10-16-26-36/h8-16,18,21-26,30,33,37-38H,3-7,17,19-20,27-29,31-32H2,1-2H3/t33-,37?,38?/m0/s1
InChIKeyPTNQOLSBTFWKJO-RJZGSXQISA-N
XLogP10.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate
CID 70636825
3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 57318162
tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium
CID 134942776
2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 54498004
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
ethyl (E)-9-phenylnon-2-enoate
CID 10753852

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate (CID 70637099) is ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate is CCCCC(CCC[C@H]1CCC(=O)C1CCCCC=CC(=O)OCC)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate?
The InChIKey is PTNQOLSBTFWKJO-RJZGSXQISA-N. The full InChI is InChI=1S/C41H52O4/c1-3-5-27-37(28-19-20-33-31-32-39(42)38(33)29-17-6-7-18-30-40(43)44-4-2)45-41(34-21-11-8-12-22-34,35-23-13-9-14-24-35)36-25-15-10-16-26-36/h8-16,18,21-26,30,33,37-38H,3-7,17,19-20,27-29,31-32H2,1-2H3/t33-,37?,38?/m0/s1.
What are the key properties of ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate?
ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate has a molecular weight of 608.86 g/mol, XLogP of 10.00, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate is sourced from PubChem (CID 70637099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).