7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid

C21H35F3O5 — CID 70987399

IUPAC7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
SMILESC[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](C(F)(F)F)C[C@H]1O
InChIInChI=1S/C21H35F3O5/c1-14(25)7-6-8-15(26)11-12-17-16(9-4-2-3-5-10-20(28)29)18(13-19(17)27)21(22,23)24/h11-12,14-19,25-27H,2-10,13H2,1H3,(H,28,29)/b12-11+/t14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyPRZXMWLAWUFOJJ-UZMOGYDDSA-N
MW424.50 g/mol
LogP4.06
Rot. Bonds13

About 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid (PubChem CID 70987399) has the molecular formula C21H35F3O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
PubChem CID70987399
Molecular FormulaC21H35F3O5
Molecular Weight424.50 g/mol
Exact Mass424.24
IUPAC Name7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
SMILESC[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](C(F)(F)F)C[C@H]1O
InChIInChI=1S/C21H35F3O5/c1-14(25)7-6-8-15(26)11-12-17-16(9-4-2-3-5-10-20(28)29)18(13-19(17)27)21(22,23)24/h11-12,14-19,25-27H,2-10,13H2,1H3,(H,28,29)/b12-11+/t14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyPRZXMWLAWUFOJJ-UZMOGYDDSA-N
XLogP4.06
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093
7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid
CID 91336483
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid (CID 70987399) is 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid is C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](C(F)(F)F)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid?
The InChIKey is PRZXMWLAWUFOJJ-UZMOGYDDSA-N. The full InChI is InChI=1S/C21H35F3O5/c1-14(25)7-6-8-15(26)11-12-17-16(9-4-2-3-5-10-20(28)29)18(13-19(17)27)21(22,23)24/h11-12,14-19,25-27H,2-10,13H2,1H3,(H,28,29)/b12-11+/t14-,15+,16-,17-,18-,19-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid has a molecular weight of 424.50 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 70987399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).