2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C21H31F3O5 — CID 57209717

IUPAC2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)C(F)(F)F
InChIInChI=1S/C21H31F3O5/c1-2-3-13-20(29,21(22,23)24)14-7-8-15-11-12-17(25)16(15)9-5-4-6-10-18(26)19(27)28/h4-5,7-8,15-16,18,26,29H,2-3,6,9-14H2,1H3,(H,27,28)/t15-,16+,18?,20?/m0/s1
InChIKeyWYPBTVZIROOHFR-LBLBDHKGSA-N
MW420.47 g/mol
LogP4.18
Rot. Bonds12

About 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 57209717) has the molecular formula C21H31F3O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID57209717
Molecular FormulaC21H31F3O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Name2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)C(F)(F)F
InChIInChI=1S/C21H31F3O5/c1-2-3-13-20(29,21(22,23)24)14-7-8-15-11-12-17(25)16(15)9-5-4-6-10-18(26)19(27)28/h4-5,7-8,15-16,18,26,29H,2-3,6,9-14H2,1H3,(H,27,28)/t15-,16+,18?,20?/m0/s1
InChIKeyWYPBTVZIROOHFR-LBLBDHKGSA-N
XLogP4.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54158140
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
CID 56992885
2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54384739
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 56995028
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 57209717) is 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is WYPBTVZIROOHFR-LBLBDHKGSA-N. The full InChI is InChI=1S/C21H31F3O5/c1-2-3-13-20(29,21(22,23)24)14-7-8-15-11-12-17(25)16(15)9-5-4-6-10-18(26)19(27)28/h4-5,7-8,15-16,18,26,29H,2-3,6,9-14H2,1H3,(H,27,28)/t15-,16+,18?,20?/m0/s1.
What are the key properties of 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 420.47 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57209717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).