methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

C21H34O4 — CID 171149048

IUPACmethyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13-19,22H,3-12H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyYZBRCGCRYAHOHV-GBESFXJTSA-N
MW350.50 g/mol
LogP4.37
Rot. Bonds13

About methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (PubChem CID 171149048) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
PubChem CID171149048
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13-19,22H,3-12H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyYZBRCGCRYAHOHV-GBESFXJTSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 70620987
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 162850017
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (CID 171149048) is methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The InChIKey is YZBRCGCRYAHOHV-GBESFXJTSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13-19,22H,3-12H2,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate has a molecular weight of 350.50 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 171149048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).