methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate

C23H36O5 — CID 13387954

IUPACmethyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate
SMILESCOC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCC1CC1
InChIInChI=1S/C23H36O5/c1-23(27,15-13-17-11-12-17)14-7-9-19-18(20(24)16-21(19)25)8-5-3-4-6-10-22(26)28-2/h3-4,7,9,17-19,21,25,27H,5-6,8,10-16H2,1-2H3/b4-3-,9-7+/t18-,19-,21-,23?/m1/s1
InChIKeyLYAISQMHPNUUNI-KRJYFAAISA-N
MW392.54 g/mol
LogP3.73
Rot. Bonds12

About methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate

methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate (PubChem CID 13387954) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate
PubChem CID13387954
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate
SMILESCOC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCC1CC1
InChIInChI=1S/C23H36O5/c1-23(27,15-13-17-11-12-17)14-7-9-19-18(20(24)16-21(19)25)8-5-3-4-6-10-22(26)28-2/h3-4,7,9,17-19,21,25,27H,5-6,8,10-16H2,1-2H3/b4-3-,9-7+/t18-,19-,21-,23?/m1/s1
InChIKeyLYAISQMHPNUUNI-KRJYFAAISA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-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)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate (CID 13387954) is methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate is COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCC1CC1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate?
The InChIKey is LYAISQMHPNUUNI-KRJYFAAISA-N. The full InChI is InChI=1S/C23H36O5/c1-23(27,15-13-17-11-12-17)14-7-9-19-18(20(24)16-21(19)25)8-5-3-4-6-10-22(26)28-2/h3-4,7,9,17-19,21,25,27H,5-6,8,10-16H2,1-2H3/b4-3-,9-7+/t18-,19-,21-,23?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate?
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate has a molecular weight of 392.54 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-6-cyclopropyl-4-hydroxy-4-methylhex-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate is sourced from PubChem (CID 13387954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).