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

C21H36O5 — CID 6443593

IUPACmethyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C[C@H](O)C(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-3-4-7-10-17(22)14-13-16-15-19(23)21(25)18(16)11-8-5-6-9-12-20(24)26-2/h13-14,16-19,22-23H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18+,19-/m0/s1
InChIKeyKJMHVOVUFMQGEJ-NRVWHEPXSA-N
MW368.51 g/mol
LogP3.56
Rot. Bonds13

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

methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate (PubChem CID 6443593) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate
PubChem CID6443593
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C[C@H](O)C(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-3-4-7-10-17(22)14-13-16-15-19(23)21(25)18(16)11-8-5-6-9-12-20(24)26-2/h13-14,16-19,22-23H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18+,19-/m0/s1
InChIKeyKJMHVOVUFMQGEJ-NRVWHEPXSA-N
XLogP3.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate (CID 6443593) is methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate is CCCCC[C@H](O)/C=C/[C@H]1C[C@H](O)C(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate?
The InChIKey is KJMHVOVUFMQGEJ-NRVWHEPXSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-4-7-10-17(22)14-13-16-15-19(23)21(25)18(16)11-8-5-6-9-12-20(24)26-2/h13-14,16-19,22-23H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18+,19-/m0/s1.
What are the key properties of methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate?
methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate has a molecular weight of 368.51 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,3S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxocyclopentyl]heptanoate is sourced from PubChem (CID 6443593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).