[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate

C24H40O5 — CID 70566790

IUPAC[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(C)(C)OC(C)=O
InChIInChI=1S/C24H40O5/c1-5-6-9-12-19(26)14-15-21-20(22(27)17-23(21)28)13-10-7-8-11-16-24(3,4)29-18(2)25/h7,10,14-15,19-21,23,26,28H,5-6,8-9,11-13,16-17H2,1-4H3/b10-7-,15-14+/t19-,20+,21+,23+/m0/s1
InChIKeyKEWXSNLKKRGLMG-JNYWASBISA-N
MW408.58 g/mol
LogP4.51
Rot. Bonds13

About [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate

[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate (PubChem CID 70566790) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
PubChem CID70566790
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(C)(C)OC(C)=O
InChIInChI=1S/C24H40O5/c1-5-6-9-12-19(26)14-15-21-20(22(27)17-23(21)28)13-10-7-8-11-16-24(3,4)29-18(2)25/h7,10,14-15,19-21,23,26,28H,5-6,8-9,11-13,16-17H2,1-4H3/b10-7-,15-14+/t19-,20+,21+,23+/m0/s1
InChIKeyKEWXSNLKKRGLMG-JNYWASBISA-N
XLogP4.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.51
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'}

Analyze [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 5283119

Frequently Asked Questions

What is the IUPAC name of [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate?
The IUPAC name of [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate (CID 70566790) is [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate.
What is the SMILES notation for [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate?
The canonical SMILES for [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(C)(C)OC(C)=O.
What is the InChIKey of [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate?
The InChIKey is KEWXSNLKKRGLMG-JNYWASBISA-N. The full InChI is InChI=1S/C24H40O5/c1-5-6-9-12-19(26)14-15-21-20(22(27)17-23(21)28)13-10-7-8-11-16-24(3,4)29-18(2)25/h7,10,14-15,19-21,23,26,28H,5-6,8-9,11-13,16-17H2,1-4H3/b10-7-,15-14+/t19-,20+,21+,23+/m0/s1.
What are the key properties of [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate?
[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate has a molecular weight of 408.58 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate is sourced from PubChem (CID 70566790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).