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

C22H37FO4 — CID 70526010

IUPAC(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(C)(F)CCCC)C1CCCC1
InChIInChI=1S/C22H37FO4/c1-4-6-8-13-18(24)22(20(26)27,17-11-9-10-12-17)19(25)14-16-21(3,23)15-7-5-2/h6,8,14,17-18,24-25H,4-5,7,9-13,15-16H2,1-3H3,(H,26,27)/b8-6-,19-14+/t18-,21?,22-/m1/s1
InChIKeyWRZKPFLBQHRIAA-LWYUXJTFSA-N
MW384.53 g/mol
LogP5.72
Rot. Bonds12

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

(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid (PubChem CID 70526010) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid
PubChem CID70526010
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid
SMILESCC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(C)(F)CCCC)C1CCCC1
InChIInChI=1S/C22H37FO4/c1-4-6-8-13-18(24)22(20(26)27,17-11-9-10-12-17)19(25)14-16-21(3,23)15-7-5-2/h6,8,14,17-18,24-25H,4-5,7,9-13,15-16H2,1-3H3,(H,26,27)/b8-6-,19-14+/t18-,21?,22-/m1/s1
InChIKeyWRZKPFLBQHRIAA-LWYUXJTFSA-N
XLogP5.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.72
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]-6-methyldec-3-enoic acid?
The IUPAC name of (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid (CID 70526010) is (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid.
What is the SMILES notation for (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid?
The canonical SMILES for (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid is CC/C=C\C[C@@H](O)[C@@](C(=O)O)(/C(O)=C\CC(C)(F)CCCC)C1CCCC1.
What is the InChIKey of (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid?
The InChIKey is WRZKPFLBQHRIAA-LWYUXJTFSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-6-8-13-18(24)22(20(26)27,17-11-9-10-12-17)19(25)14-16-21(3,23)15-7-5-2/h6,8,14,17-18,24-25H,4-5,7,9-13,15-16H2,1-3H3,(H,26,27)/b8-6-,19-14+/t18-,21?,22-/m1/s1.
What are the key properties of (E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid?
(E,2R)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyldec-3-enoic acid has a molecular weight of 384.53 g/mol, XLogP of 5.72, 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]-6-methyldec-3-enoic acid is sourced from PubChem (CID 70526010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).