2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane

C32H55FO4 — CID 70363413

IUPAC2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane
SMILESCCCCCCC[C@@H]1[C@@H](/C=C/[C@@H](OC2CCCCO2)C(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F
InChIInChI=1S/C32H55FO4/c1-5-6-7-8-9-14-26-27(30(23-28(26)33)37-32-16-11-13-22-35-32)19-20-29(25(4)18-17-24(2)3)36-31-15-10-12-21-34-31/h17,19-20,25-32H,5-16,18,21-23H2,1-4H3/b20-19+/t25?,26-,27-,28-,29-,30-,31?,32?/m1/s1
InChIKeyJBBYQFLEQMJIPI-QRXGACIZSA-N
MW522.79 g/mol
LogP8.69
Rot. Bonds15

About 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane

2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane (PubChem CID 70363413) has the molecular formula C32H55FO4 and a molecular weight of 522.79 g/mol. Its IUPAC name is 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane.

Molecular Properties

Compound Name2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane
PubChem CID70363413
Molecular FormulaC32H55FO4
Molecular Weight522.79 g/mol
Exact Mass522.41
IUPAC Name2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane
SMILESCCCCCCC[C@@H]1[C@@H](/C=C/[C@@H](OC2CCCCO2)C(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F
InChIInChI=1S/C32H55FO4/c1-5-6-7-8-9-14-26-27(30(23-28(26)33)37-32-16-11-13-22-35-32)19-20-29(25(4)18-17-24(2)3)36-31-15-10-12-21-34-31/h17,19-20,25-32H,5-16,18,21-23H2,1-4H3/b20-19+/t25?,26-,27-,28-,29-,30-,31?,32?/m1/s1
InChIKeyJBBYQFLEQMJIPI-QRXGACIZSA-N
XLogP8.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.79
LogP ≤ 58.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane?
The IUPAC name of 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane (CID 70363413) is 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane.
What is the SMILES notation for 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane?
The canonical SMILES for 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane is CCCCCCC[C@@H]1[C@@H](/C=C/[C@@H](OC2CCCCO2)C(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F.
What is the InChIKey of 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane?
The InChIKey is JBBYQFLEQMJIPI-QRXGACIZSA-N. The full InChI is InChI=1S/C32H55FO4/c1-5-6-7-8-9-14-26-27(30(23-28(26)33)37-32-16-11-13-22-35-32)19-20-29(25(4)18-17-24(2)3)36-31-15-10-12-21-34-31/h17,19-20,25-32H,5-16,18,21-23H2,1-4H3/b20-19+/t25?,26-,27-,28-,29-,30-,31?,32?/m1/s1.
What are the key properties of 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane?
2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane has a molecular weight of 522.79 g/mol, XLogP of 8.69, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,4R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-4-fluoro-3-heptylcyclopentyl]oxyoxane is sourced from PubChem (CID 70363413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).