methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate

C23H35FO4 — CID 57203574

IUPACmethyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
SMILESC=C(F)[C@@H](CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)OC)CCCC
InChIInChI=1S/C23H35FO4/c1-4-5-10-18(17(2)24)11-9-12-19-15-16-21(25)20(19)13-7-6-8-14-22(26)23(27)28-3/h6-7,9,12,18-20,22,26H,2,4-5,8,10-11,13-16H2,1,3H3/t18-,19+,20-,22?/m1/s1
InChIKeyCIOYJWARHOVGPA-DOFBDYGYSA-N
MW394.53 g/mol
LogP5.08
Rot. Bonds13

About methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate

methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate (PubChem CID 57203574) has the molecular formula C23H35FO4 and a molecular weight of 394.53 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
PubChem CID57203574
Molecular FormulaC23H35FO4
Molecular Weight394.53 g/mol
Exact Mass394.25
IUPAC Namemethyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
SMILESC=C(F)[C@@H](CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)OC)CCCC
InChIInChI=1S/C23H35FO4/c1-4-5-10-18(17(2)24)11-9-12-19-15-16-21(25)20(19)13-7-6-8-14-22(26)23(27)28-3/h6-7,9,12,18-20,22,26H,2,4-5,8,10-11,13-16H2,1,3H3/t18-,19+,20-,22?/m1/s1
InChIKeyCIOYJWARHOVGPA-DOFBDYGYSA-N
XLogP5.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-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

Related Compounds

methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 57226426
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54158140
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54418458
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate (CID 57203574) is methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate is C=C(F)[C@@H](CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)OC)CCCC.
What is the InChIKey of methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
The InChIKey is CIOYJWARHOVGPA-DOFBDYGYSA-N. The full InChI is InChI=1S/C23H35FO4/c1-4-5-10-18(17(2)24)11-9-12-19-15-16-21(25)20(19)13-7-6-8-14-22(26)23(27)28-3/h6-7,9,12,18-20,22,26H,2,4-5,8,10-11,13-16H2,1,3H3/t18-,19+,20-,22?/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate has a molecular weight of 394.53 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate is sourced from PubChem (CID 57203574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).