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

C41H77FO8 — CID 164916176

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

2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916176) has the molecular formula C41H77FO8 and a molecular weight of 717.06 g/mol. Its IUPAC name is 2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 164916176
• Molecular Formula: C41H77FO8
• Molecular Weight: 717.06 g/mol
• Exact Mass: 716.56
• IUPAC Name: 2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1CCOCC1)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C41H77FO8/c1-2-3-4-5-6-7-8-9-10-11-16-19-22-25-36(44)34(32-49-41-40(47)39(46)38(45)37(31-43)50-41)30-35(42)24-21-18-15-13-12-14-17-20-23-33-26-28-48-29-27-33/h30,33-34,36-41,43-47H,2-29,31-32H2,1H3/b35-30+
• InChIKey: CABDKWTTYIPUPH-WUZYOQQESA-N
• XLogP: 8.44
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.06
LogP ≤ 5	8.44
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-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916176) is 2-[2-[(E)-2-fluoro-12-(oxan-4-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-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1CCOCC1)COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is CABDKWTTYIPUPH-WUZYOQQESA-N. The full InChI is InChI=1S/C41H77FO8/c1-2-3-4-5-6-7-8-9-10-11-16-19-22-25-36(44)34(32-49-41-40(47)39(46)38(45)37(31-43)50-41)30-35(42)24-21-18-15-13-12-14-17-20-23-33-26-28-48-29-27-33/h30,33-34,36-41,43-47H,2-29,31-32H2,1H3/b35-30+.

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

2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 717.06 g/mol, XLogP of 8.44, 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-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).