2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C39H73FO8 — CID 164916203

About 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916203) has the molecular formula C39H73FO8 and a molecular weight of 689.00 g/mol. Its IUPAC name is 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 164916203
• Molecular Formula: C39H73FO8
• Molecular Weight: 689.00 g/mol
• Exact Mass: 688.53
• IUPAC Name: 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1COC1)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C39H73FO8/c1-2-3-4-5-6-7-8-9-10-11-16-19-22-25-34(42)32(30-47-39-38(45)37(44)36(43)35(27-41)48-39)26-33(40)24-21-18-15-13-12-14-17-20-23-31-28-46-29-31/h26,31-32,34-39,41-45H,2-25,27-30H2,1H3/b33-26+
• InChIKey: POYIFAUARKJCSG-MHTZHOPKSA-N
• XLogP: 7.66
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.00
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916203) is 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1COC1)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is POYIFAUARKJCSG-MHTZHOPKSA-N. The full InChI is InChI=1S/C39H73FO8/c1-2-3-4-5-6-7-8-9-10-11-16-19-22-25-34(42)32(30-47-39-38(45)37(44)36(43)35(27-41)48-39)26-33(40)24-21-18-15-13-12-14-17-20-23-31-28-46-29-31/h26,31-32,34-39,41-45H,2-25,27-30H2,1H3/b33-26+.

What are the key properties of 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 689.00 g/mol, XLogP of 7.66, 31 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).