7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

C25H42F2O6 — CID 58601717

IUPAC7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H42F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-21,24,28H,2-17H2,1H3,(H,30,31)/t18-,19-,20+,21-,24?/m1/s1
InChIKeyCVNJBNJPFPBEIG-HNHYWVBESA-N
MW476.60 g/mol
LogP5.50
Rot. Bonds16

About 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 58601717) has the molecular formula C25H42F2O6 and a molecular weight of 476.60 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
PubChem CID58601717
Molecular FormulaC25H42F2O6
Molecular Weight476.60 g/mol
Exact Mass476.29
IUPAC Name7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H42F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-21,24,28H,2-17H2,1H3,(H,30,31)/t18-,19-,20+,21-,24?/m1/s1
InChIKeyCVNJBNJPFPBEIG-HNHYWVBESA-N
XLogP5.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636952
(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
7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90801439
(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
(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 67635587
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
(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)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid
CID 67635662
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 58601717) is 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The InChIKey is CVNJBNJPFPBEIG-HNHYWVBESA-N. The full InChI is InChI=1S/C25H42F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-21,24,28H,2-17H2,1H3,(H,30,31)/t18-,19-,20+,21-,24?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 476.60 g/mol, XLogP of 5.50, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 58601717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).