(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid

C21H35FO4 — CID 70525990

IUPAC(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(F)CCCC)C1CCCC1
InChIInChI=1S/C21H35FO4/c1-3-5-7-13-18(23)21(20(25)26,16-10-8-9-11-16)19(24)15-14-17(22)12-6-4-2/h5,7,15-18,23-24H,3-4,6,8-14H2,1-2H3,(H,25,26)/b7-5-,19-15+/t17?,18-,21-/m1/s1
InChIKeyPVGJSYHWCJDFKZ-HPVDCHBTSA-N
MW370.51 g/mol
LogP5.33
Rot. Bonds12

About (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid

(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid (PubChem CID 70525990) has the molecular formula C21H35FO4 and a molecular weight of 370.51 g/mol. Its IUPAC name is (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid
PubChem CID70525990
Molecular FormulaC21H35FO4
Molecular Weight370.51 g/mol
Exact Mass370.25
IUPAC Name(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(F)CCCC)C1CCCC1
InChIInChI=1S/C21H35FO4/c1-3-5-7-13-18(23)21(20(25)26,16-10-8-9-11-16)19(24)15-14-17(22)12-6-4-2/h5,7,15-18,23-24H,3-4,6,8-14H2,1-2H3,(H,25,26)/b7-5-,19-15+/t17?,18-,21-/m1/s1
InChIKeyPVGJSYHWCJDFKZ-HPVDCHBTSA-N
XLogP5.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid?
The IUPAC name of (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid (CID 70525990) is (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid.
What is the SMILES notation for (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid?
The canonical SMILES for (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid is CC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(F)CCCC)C1CCCC1.
What is the InChIKey of (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid?
The InChIKey is PVGJSYHWCJDFKZ-HPVDCHBTSA-N. The full InChI is InChI=1S/C21H35FO4/c1-3-5-7-13-18(23)21(20(25)26,16-10-8-9-11-16)19(24)15-14-17(22)12-6-4-2/h5,7,15-18,23-24H,3-4,6,8-14H2,1-2H3,(H,25,26)/b7-5-,19-15+/t17?,18-,21-/m1/s1.
What are the key properties of (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid?
(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid has a molecular weight of 370.51 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]dec-3-enoic acid is sourced from PubChem (CID 70525990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).