[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate

C25H42O5 — CID 57000901

IUPAC[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate
SMILESC=CC(O)(CC=C[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)COC(C)=O)CCCC
InChIInChI=1S/C25H42O5/c1-4-6-17-25(29,5-2)18-11-12-21-15-16-24(28)23(21)14-10-8-7-9-13-22(27)19-30-20(3)26/h5,11-12,21,23-24,28-29H,2,4,6-10,13-19H2,1,3H3/t21-,23+,24-,25?/m0/s1
InChIKeyKUCLAXXXPJOVQL-YLNQCHSVSA-N
MW422.61 g/mol
LogP4.90
Rot. Bonds16

About [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate

[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate (PubChem CID 57000901) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate.

Molecular Properties

Compound Name[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate
PubChem CID57000901
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate
SMILESC=CC(O)(CC=C[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)COC(C)=O)CCCC
InChIInChI=1S/C25H42O5/c1-4-6-17-25(29,5-2)18-11-12-21-15-16-24(28)23(21)14-10-8-7-9-13-22(27)19-30-20(3)26/h5,11-12,21,23-24,28-29H,2,4,6-10,13-19H2,1,3H3/t21-,23+,24-,25?/m0/s1
InChIKeyKUCLAXXXPJOVQL-YLNQCHSVSA-N
XLogP4.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.90
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 [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate?
The IUPAC name of [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate (CID 57000901) is [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate.
What is the SMILES notation for [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate?
The canonical SMILES for [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate is C=CC(O)(CC=C[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)COC(C)=O)CCCC.
What is the InChIKey of [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate?
The InChIKey is KUCLAXXXPJOVQL-YLNQCHSVSA-N. The full InChI is InChI=1S/C25H42O5/c1-4-6-17-25(29,5-2)18-11-12-21-15-16-24(28)23(21)14-10-8-7-9-13-22(27)19-30-20(3)26/h5,11-12,21,23-24,28-29H,2,4,6-10,13-19H2,1,3H3/t21-,23+,24-,25?/m0/s1.
What are the key properties of [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate?
[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate has a molecular weight of 422.61 g/mol, XLogP of 4.90, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate is sourced from PubChem (CID 57000901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).