methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate

C22H35FO5 — CID 6449822

IUPACmethyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
SMILESCCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C(/F)CCC(=O)OC
InChIInChI=1S/C22H35FO5/c1-4-5-13-22(2,27)14-7-10-18-17(19(24)15-20(18)25)9-6-8-16(23)11-12-21(26)28-3/h7-8,10,17-18,20,25,27H,4-6,9,11-15H2,1-3H3/b10-7+,16-8+/t17-,18-,20-,22+/m1/s1
InChIKeyJSPJXWJMYDOTQN-QUZLMLTJSA-N
MW398.52 g/mol
LogP4.03
Rot. Bonds12

About methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate

methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate (PubChem CID 6449822) has the molecular formula C22H35FO5 and a molecular weight of 398.52 g/mol. Its IUPAC name is methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
PubChem CID6449822
Molecular FormulaC22H35FO5
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Namemethyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
SMILESCCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C(/F)CCC(=O)OC
InChIInChI=1S/C22H35FO5/c1-4-5-13-22(2,27)14-7-10-18-17(19(24)15-20(18)25)9-6-8-16(23)11-12-21(26)28-3/h7-8,10,17-18,20,25,27H,4-6,9,11-15H2,1-3H3/b10-7+,16-8+/t17-,18-,20-,22+/m1/s1
InChIKeyJSPJXWJMYDOTQN-QUZLMLTJSA-N
XLogP4.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-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 (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate?
The IUPAC name of methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate (CID 6449822) is methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate.
What is the SMILES notation for methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate?
The canonical SMILES for methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate is CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C(/F)CCC(=O)OC.
What is the InChIKey of methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate?
The InChIKey is JSPJXWJMYDOTQN-QUZLMLTJSA-N. The full InChI is InChI=1S/C22H35FO5/c1-4-5-13-22(2,27)14-7-10-18-17(19(24)15-20(18)25)9-6-8-16(23)11-12-21(26)28-3/h7-8,10,17-18,20,25,27H,4-6,9,11-15H2,1-3H3/b10-7+,16-8+/t17-,18-,20-,22+/m1/s1.
What are the key properties of methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate?
methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate has a molecular weight of 398.52 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate is sourced from PubChem (CID 6449822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).