(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C25H42F2O6 — CID 15222228

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](C/C=C\CCCC(=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/h4,6,18-22,24,28-29H,2-3,5,7-17H2,1H3,(H,30,31)/b6-4-/t18-,19-,20+,21-,22?,24?/m1/s1
InChIKeyKCLLIONJHHLNBQ-CWFPRUCWSA-N
MW476.60 g/mol
LogP5.06
Rot. Bonds15

About (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 15222228) has the molecular formula C25H42F2O6 and a molecular weight of 476.60 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID15222228
Molecular FormulaC25H42F2O6
Molecular Weight476.60 g/mol
Exact Mass476.29
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](C/C=C\CCCC(=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/h4,6,18-22,24,28-29H,2-3,5,7-17H2,1H3,(H,30,31)/b6-4-/t18-,19-,20+,21-,22?,24?/m1/s1
InChIKeyKCLLIONJHHLNBQ-CWFPRUCWSA-N
XLogP5.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(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
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
(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-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
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
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
4,4-difluoro-1-[2-(oxan-2-yloxy)cyclopentyl]octan-3-ol
CID 173153155
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is KCLLIONJHHLNBQ-CWFPRUCWSA-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/h4,6,18-22,24,28-29H,2-3,5,7-17H2,1H3,(H,30,31)/b6-4-/t18-,19-,20+,21-,22?,24?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 476.60 g/mol, XLogP of 5.06, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 15222228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).