benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C33H52F2O6 — CID 71149931

IUPACbenzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C33H52F2O6/c1-3-24(2)22-33(34,35)30(37)19-18-27-26(28(36)21-29(27)41-32-17-11-12-20-39-32)15-9-4-5-10-16-31(38)40-23-25-13-7-6-8-14-25/h6-8,13-14,24,26-30,32,36-37H,3-5,9-12,15-23H2,1-2H3/t24-,26+,27+,28+,29+,30?,32?/m0/s1
InChIKeyJPPOBLSEMNRBEN-YVPBAQKHSA-N
MW582.77 g/mol
LogP7.19
Rot. Bonds18

About benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate

benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 71149931) has the molecular formula C33H52F2O6 and a molecular weight of 582.77 g/mol. Its IUPAC name is benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID71149931
Molecular FormulaC33H52F2O6
Molecular Weight582.77 g/mol
Exact Mass582.37
IUPAC Namebenzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C33H52F2O6/c1-3-24(2)22-33(34,35)30(37)19-18-27-26(28(36)21-29(27)41-32-17-11-12-20-39-32)15-9-4-5-10-16-31(38)40-23-25-13-7-6-8-14-25/h6-8,13-14,24,26-30,32,36-37H,3-5,9-12,15-23H2,1-2H3/t24-,26+,27+,28+,29+,30?,32?/m0/s1
InChIKeyJPPOBLSEMNRBEN-YVPBAQKHSA-N
XLogP7.19
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate with MolForge

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Related Compounds

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
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 59958192
(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
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636952
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
CID 162591381
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of 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) is benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is JPPOBLSEMNRBEN-YVPBAQKHSA-N. The full InChI is InChI=1S/C33H52F2O6/c1-3-24(2)22-33(34,35)30(37)19-18-27-26(28(36)21-29(27)41-32-17-11-12-20-39-32)15-9-4-5-10-16-31(38)40-23-25-13-7-6-8-14-25/h6-8,13-14,24,26-30,32,36-37H,3-5,9-12,15-23H2,1-2H3/t24-,26+,27+,28+,29+,30?,32?/m0/s1.
What are the key properties of benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 582.77 g/mol, XLogP of 7.19, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 71149931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).