methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

C21H36O6 — CID 12832970

IUPACmethyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)/C=C/C1C(O)CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C21H36O6/c1-3-4-6-9-15(22)12-13-16-18(24)14-19(25)21(16)17(23)10-7-5-8-11-20(26)27-2/h12-13,15-18,21-24H,3-11,14H2,1-2H3/b13-12+
InChIKeyYBPYMZUMQACVQM-OUKQBFOZSA-N
MW384.51 g/mol
LogP2.53
Rot. Bonds13

About methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 12832970) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID12832970
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Namemethyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)/C=C/C1C(O)CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C21H36O6/c1-3-4-6-9-15(22)12-13-16-18(24)14-19(25)21(16)17(23)10-7-5-8-11-20(26)27-2/h12-13,15-18,21-24H,3-11,14H2,1-2H3/b13-12+
InChIKeyYBPYMZUMQACVQM-OUKQBFOZSA-N
XLogP2.53
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
CID 157004108
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004941
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate
CID 157003115
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
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
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 12832970) is methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCCC(O)/C=C/C1C(O)CC(=O)C1C(O)CCCCCC(=O)OC.
What is the InChIKey of methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is YBPYMZUMQACVQM-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-4-6-9-15(22)12-13-16-18(24)14-19(25)21(16)17(23)10-7-5-8-11-20(26)27-2/h12-13,15-18,21-24H,3-11,14H2,1-2H3/b13-12+.
What are the key properties of methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 384.51 g/mol, XLogP of 2.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 12832970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).