methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate

C22H36O4 — CID 22791608

IUPACmethyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
SMILESCCCCCCC#C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C22H36O4/c1-3-4-5-6-8-11-14-18-19(21(24)17-20(18)23)15-12-9-7-10-13-16-22(25)26-2/h18-20,23H,3-10,12-13,15-17H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyXVLUJPMGAYAYEP-HSALFYBXSA-N
MW364.53 g/mol
LogP4.43
Rot. Bonds12

About methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate

methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate (PubChem CID 22791608) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
PubChem CID22791608
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
SMILESCCCCCCC#C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C22H36O4/c1-3-4-5-6-8-11-14-18-19(21(24)17-20(18)23)15-12-9-7-10-13-16-22(25)26-2/h18-20,23H,3-10,12-13,15-17H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyXVLUJPMGAYAYEP-HSALFYBXSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate 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-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
methyl octadec-9-ynoate
CID 534587
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 12851276
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22820070
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-5-(4-methoxyphenyl)-3-methylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22820075
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate?
The IUPAC name of methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate (CID 22791608) is methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate.
What is the SMILES notation for methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate?
The canonical SMILES for methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate is CCCCCCC#C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate?
The InChIKey is XVLUJPMGAYAYEP-HSALFYBXSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-4-5-6-8-11-14-18-19(21(24)17-20(18)23)15-12-9-7-10-13-16-22(25)26-2/h18-20,23H,3-10,12-13,15-17H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate?
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate has a molecular weight of 364.53 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate is sourced from PubChem (CID 22791608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).