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

C22H37FO4 — CID 139626842

IUPACmethyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
SMILESCCCCC(C)[C@@H](O)/C=C/[C@@H]1[C@@H](CCCC/C=C/C(=O)OC)[C@H](F)C[C@H]1O
InChIInChI=1S/C22H37FO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h9,12-14,16-21,24-25H,4-8,10-11,15H2,1-3H3/b12-9+,14-13+/t16?,17-,18-,19-,20+,21-/m1/s1
InChIKeyWDLYJFHMOOMBGQ-DIICBZNGSA-N
MW384.53 g/mol
LogP4.35
Rot. Bonds12

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

methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate (PubChem CID 139626842) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
PubChem CID139626842
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Namemethyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
SMILESCCCCC(C)[C@@H](O)/C=C/[C@@H]1[C@@H](CCCC/C=C/C(=O)OC)[C@H](F)C[C@H]1O
InChIInChI=1S/C22H37FO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h9,12-14,16-21,24-25H,4-8,10-11,15H2,1-3H3/b12-9+,14-13+/t16?,17-,18-,19-,20+,21-/m1/s1
InChIKeyWDLYJFHMOOMBGQ-DIICBZNGSA-N
XLogP4.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
CID 57174326
methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate
CID 157364410
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate
CID 164976587
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 56634510
(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid
CID 163997418
methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57115937
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(E,3S)-3-hydroxy-4,7-dimethyloct-1-enyl]cyclopentyl]heptanoate
CID 70464949
methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 134715739
methyl (E)-hept-2-enoate
CID 5368087
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
CID 56608287

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate (CID 139626842) is methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate is CCCCC(C)[C@@H](O)/C=C/[C@@H]1[C@@H](CCCC/C=C/C(=O)OC)[C@H](F)C[C@H]1O.
What is the InChIKey of methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate?
The InChIKey is WDLYJFHMOOMBGQ-DIICBZNGSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h9,12-14,16-21,24-25H,4-8,10-11,15H2,1-3H3/b12-9+,14-13+/t16?,17-,18-,19-,20+,21-/m1/s1.
What are the key properties of methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate?
methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate has a molecular weight of 384.53 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate is sourced from PubChem (CID 139626842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).