2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid

C34H44F2O5 — CID 66690502

IUPAC2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CC=CCCC(Cc2ccccc2)C(=O)O)[C@@H](O)C[C@H]1OCc1ccccc1
InChIInChI=1S/C34H44F2O5/c1-2-3-21-34(35,36)32(38)20-19-29-28(30(37)23-31(29)41-24-26-15-9-5-10-16-26)18-12-6-11-17-27(33(39)40)22-25-13-7-4-8-14-25/h4-10,12-16,27-31,37H,2-3,11,17-24H2,1H3,(H,39,40)/t27?,28-,29-,30+,31-/m1/s1
InChIKeyXYPBQBMMLCVGMF-ZRVLFQQHSA-N
MW570.72 g/mol
LogP7.41
Rot. Bonds18

About 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid

2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid (PubChem CID 66690502) has the molecular formula C34H44F2O5 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid
PubChem CID66690502
Molecular FormulaC34H44F2O5
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CC=CCCC(Cc2ccccc2)C(=O)O)[C@@H](O)C[C@H]1OCc1ccccc1
InChIInChI=1S/C34H44F2O5/c1-2-3-21-34(35,36)32(38)20-19-29-28(30(37)23-31(29)41-24-26-15-9-5-10-16-26)18-12-6-11-17-27(33(39)40)22-25-13-7-4-8-14-25/h4-10,12-16,27-31,37H,2-3,11,17-24H2,1H3,(H,39,40)/t27?,28-,29-,30+,31-/m1/s1
InChIKeyXYPBQBMMLCVGMF-ZRVLFQQHSA-N
XLogP7.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid
CID 67635662
benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
CID 139602821
(E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid
CID 67758851
(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one
CID 124643393
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[methyl(5-phenylpentyl)amino]-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 70510147
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963482
2-benzyldodecanoic acid
CID 14250629
(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane
CID 165111479
butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
CID 59099651
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid (CID 66690502) is 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CC=CCCC(Cc2ccccc2)C(=O)O)[C@@H](O)C[C@H]1OCc1ccccc1.
What is the InChIKey of 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The InChIKey is XYPBQBMMLCVGMF-ZRVLFQQHSA-N. The full InChI is InChI=1S/C34H44F2O5/c1-2-3-21-34(35,36)32(38)20-19-29-28(30(37)23-31(29)41-24-26-15-9-5-10-16-26)18-12-6-11-17-27(33(39)40)22-25-13-7-4-8-14-25/h4-10,12-16,27-31,37H,2-3,11,17-24H2,1H3,(H,39,40)/t27?,28-,29-,30+,31-/m1/s1.
What are the key properties of 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid has a molecular weight of 570.72 g/mol, XLogP of 7.41, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66690502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).