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

C34H44F2O5 — CID 46862879

IUPACbenzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1OCc1ccccc1
InChIInChI=1S/C34H44F2O5/c1-2-3-22-34(35,36)32(38)21-20-29-28(30(37)23-31(29)40-24-26-14-8-6-9-15-26)18-12-4-5-13-19-33(39)41-25-27-16-10-7-11-17-27/h4,6-12,14-17,28-31,37H,2-3,5,13,18-25H2,1H3/b12-4-/t28-,29-,30+,31-/m1/s1
InChIKeyAQEONSNBMXUIMK-MDFKSBHYSA-N
MW570.72 g/mol
LogP7.60
Rot. Bonds18

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

benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate (PubChem CID 46862879) has the molecular formula C34H44F2O5 and a molecular weight of 570.72 g/mol. Its IUPAC name is benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namebenzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate
PubChem CID46862879
Molecular FormulaC34H44F2O5
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Namebenzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1OCc1ccccc1
InChIInChI=1S/C34H44F2O5/c1-2-3-22-34(35,36)32(38)21-20-29-28(30(37)23-31(29)40-24-26-14-8-6-9-15-26)18-12-4-5-13-19-33(39)41-25-27-16-10-7-11-17-27/h4,6-12,14-17,28-31,37H,2-3,5,13,18-25H2,1H3/b12-4-/t28-,29-,30+,31-/m1/s1
InChIKeyAQEONSNBMXUIMK-MDFKSBHYSA-N
XLogP7.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate?
The IUPAC name of benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate (CID 46862879) is benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate.
What is the SMILES notation for benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate?
The canonical SMILES for benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate is CCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1OCc1ccccc1.
What is the InChIKey of benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate?
The InChIKey is AQEONSNBMXUIMK-MDFKSBHYSA-N. The full InChI is InChI=1S/C34H44F2O5/c1-2-3-22-34(35,36)32(38)21-20-29-28(30(37)23-31(29)40-24-26-14-8-6-9-15-26)18-12-4-5-13-19-33(39)41-25-27-16-10-7-11-17-27/h4,6-12,14-17,28-31,37H,2-3,5,13,18-25H2,1H3/b12-4-/t28-,29-,30+,31-/m1/s1.
What are the key properties of benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate?
benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate has a molecular weight of 570.72 g/mol, XLogP of 7.60, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 46862879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).