(1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol

C22H39FO3 — CID 70535059

IUPAC(1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol
SMILESCC(C)=CC[C@@H](C)C(O)/C=C/[C@@H]1[C@@H](CCCCCCCO)[C@H](F)C[C@H]1O
InChIInChI=1S/C22H39FO3/c1-16(2)10-11-17(3)21(25)13-12-19-18(20(23)15-22(19)26)9-7-5-4-6-8-14-24/h10,12-13,17-22,24-26H,4-9,11,14-15H2,1-3H3/b13-12+/t17-,18-,19-,20-,21?,22-/m1/s1
InChIKeyMFKTXIXEDXOJGK-JHTFVVCSSA-N
MW370.55 g/mol
LogP4.56
Rot. Bonds12

About (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol

(1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol (PubChem CID 70535059) has the molecular formula C22H39FO3 and a molecular weight of 370.55 g/mol. Its IUPAC name is (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol
PubChem CID70535059
Molecular FormulaC22H39FO3
Molecular Weight370.55 g/mol
Exact Mass370.29
IUPAC Name(1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol
SMILESCC(C)=CC[C@@H](C)C(O)/C=C/[C@@H]1[C@@H](CCCCCCCO)[C@H](F)C[C@H]1O
InChIInChI=1S/C22H39FO3/c1-16(2)10-11-17(3)21(25)13-12-19-18(20(23)15-22(19)26)9-7-5-4-6-8-14-24/h10,12-13,17-22,24-26H,4-9,11,14-15H2,1-3H3/b13-12+/t17-,18-,19-,20-,21?,22-/m1/s1
InChIKeyMFKTXIXEDXOJGK-JHTFVVCSSA-N
XLogP4.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol?
The IUPAC name of (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol (CID 70535059) is (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol is CC(C)=CC[C@@H](C)C(O)/C=C/[C@@H]1[C@@H](CCCCCCCO)[C@H](F)C[C@H]1O.
What is the InChIKey of (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol?
The InChIKey is MFKTXIXEDXOJGK-JHTFVVCSSA-N. The full InChI is InChI=1S/C22H39FO3/c1-16(2)10-11-17(3)21(25)13-12-19-18(20(23)15-22(19)26)9-7-5-4-6-8-14-24/h10,12-13,17-22,24-26H,4-9,11,14-15H2,1-3H3/b13-12+/t17-,18-,19-,20-,21?,22-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol?
(1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol has a molecular weight of 370.55 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol is sourced from PubChem (CID 70535059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).