benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate

C34H52F2O6 — CID 139602821

IUPACbenzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](C/C=C\CCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C34H52F2O6/c1-2-3-22-34(35,36)31(38)21-20-28-27(29(37)24-30(28)42-33-19-13-14-23-40-33)17-11-6-4-5-7-12-18-32(39)41-25-26-15-9-8-10-16-26/h6,8-11,15-16,27-31,33,37-38H,2-5,7,12-14,17-25H2,1H3/b11-6-/t27-,28-,29+,30-,31?,33?/m1/s1
InChIKeyPBBVXVAMDAUKHJ-FDAGWBRHSA-N
MW594.78 g/mol
LogP7.50
Rot. Bonds19

About benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate

benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate (PubChem CID 139602821) has the molecular formula C34H52F2O6 and a molecular weight of 594.78 g/mol. Its IUPAC name is benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate.

Molecular Properties

Compound Namebenzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
PubChem CID139602821
Molecular FormulaC34H52F2O6
Molecular Weight594.78 g/mol
Exact Mass594.37
IUPAC Namebenzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](C/C=C\CCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C34H52F2O6/c1-2-3-22-34(35,36)31(38)21-20-28-27(29(37)24-30(28)42-33-19-13-14-23-40-33)17-11-6-4-5-7-12-18-32(39)41-25-26-15-9-8-10-16-26/h6,8-11,15-16,27-31,33,37-38H,2-5,7,12-14,17-25H2,1H3/b11-6-/t27-,28-,29+,30-,31?,33?/m1/s1
InChIKeyPBBVXVAMDAUKHJ-FDAGWBRHSA-N
XLogP7.50
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate with MolForge

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Related Compounds

(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
benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 71149931
(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 67635587
(Z)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 166451449
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57255292
4,4-difluoro-1-[2-(oxan-2-yloxy)cyclopentyl]octan-3-ol
CID 173153155
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate?
The IUPAC name of 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) is benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate.
What is the SMILES notation for benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate?
The canonical SMILES for benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate is CCCCC(F)(F)C(O)CC[C@@H]1[C@@H](C/C=C\CCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate?
The InChIKey is PBBVXVAMDAUKHJ-FDAGWBRHSA-N. The full InChI is InChI=1S/C34H52F2O6/c1-2-3-22-34(35,36)31(38)21-20-28-27(29(37)24-30(28)42-33-19-13-14-23-40-33)17-11-6-4-5-7-12-18-32(39)41-25-26-15-9-8-10-16-26/h6,8-11,15-16,27-31,33,37-38H,2-5,7,12-14,17-25H2,1H3/b11-6-/t27-,28-,29+,30-,31?,33?/m1/s1.
What are the key properties of benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate?
benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate has a molecular weight of 594.78 g/mol, XLogP of 7.50, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate is sourced from PubChem (CID 139602821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).