methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C23H36O6 — CID 42607301

IUPACmethyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19-,20-,22-/m1/s1
InChIKeyIDRDPQADACSXNY-ZQGVEFHQSA-N
MW408.54 g/mol
LogP3.91
Rot. Bonds13

About methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 42607301) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID42607301
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19-,20-,22-/m1/s1
InChIKeyIDRDPQADACSXNY-ZQGVEFHQSA-N
XLogP3.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 42607301) is methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is CCCCC[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is IDRDPQADACSXNY-ZQGVEFHQSA-N. The full InChI is InChI=1S/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19-,20-,22-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 408.54 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 42607301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).