methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate

C29H39NO5 — CID 176514774

IUPACmethyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate
SMILESCCCCCC(O)/C=C/C1c2cc(CCCCC(=O)OC)n(-c3ccc(C(C)=O)cc3)c2CC1O
InChIInChI=1S/C29H39NO5/c1-4-5-6-10-24(32)16-17-25-26-18-23(9-7-8-11-29(34)35-3)30(27(26)19-28(25)33)22-14-12-21(13-15-22)20(2)31/h12-18,24-25,28,32-33H,4-11,19H2,1-3H3/b17-16+
InChIKeyULWRGBHUEZSAHL-WUKNDPDISA-N
MW481.63 g/mol
LogP5.06
Rot. Bonds13

About methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate

methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate (PubChem CID 176514774) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate
PubChem CID176514774
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Namemethyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate
SMILESCCCCCC(O)/C=C/C1c2cc(CCCCC(=O)OC)n(-c3ccc(C(C)=O)cc3)c2CC1O
InChIInChI=1S/C29H39NO5/c1-4-5-6-10-24(32)16-17-25-26-18-23(9-7-8-11-29(34)35-3)30(27(26)19-28(25)33)22-14-12-21(13-15-22)20(2)31/h12-18,24-25,28,32-33H,4-11,19H2,1-3H3/b17-16+
InChIKeyULWRGBHUEZSAHL-WUKNDPDISA-N
XLogP5.06
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid
CID 74083723
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57056073
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate
CID 23254898
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
The IUPAC name of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate (CID 176514774) is methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
The canonical SMILES for methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate is CCCCCC(O)/C=C/C1c2cc(CCCCC(=O)OC)n(-c3ccc(C(C)=O)cc3)c2CC1O.
What is the InChIKey of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
The InChIKey is ULWRGBHUEZSAHL-WUKNDPDISA-N. The full InChI is InChI=1S/C29H39NO5/c1-4-5-6-10-24(32)16-17-25-26-18-23(9-7-8-11-29(34)35-3)30(27(26)19-28(25)33)22-14-12-21(13-15-22)20(2)31/h12-18,24-25,28,32-33H,4-11,19H2,1-3H3/b17-16+.
What are the key properties of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate has a molecular weight of 481.63 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate is sourced from PubChem (CID 176514774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).