2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C40H75FO9 — CID 170682566

About 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682566) has the molecular formula C40H75FO9 and a molecular weight of 719.03 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 170682566
• Molecular Formula: C40H75FO9
• Molecular Weight: 719.03 g/mol
• Exact Mass: 718.54
• IUPAC Name: 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC1CCOC1)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C40H75FO9/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-34(43)36(44)32(30-49-40-39(47)38(46)37(45)35(28-42)50-40)27-33(41)23-20-17-14-12-11-13-16-19-22-31-25-26-48-29-31/h27,31-32,34-40,42-47H,2-26,28-30H2,1H3/b33-27+/t31?,32-,34+,35?,36-,37?,38?,39?,40?/m0/s1
• InChIKey: OCBALMWDKDYTFQ-KGULDXDXSA-N
• XLogP: 7.02
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.03
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682566) is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC1CCOC1)COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is OCBALMWDKDYTFQ-KGULDXDXSA-N. The full InChI is InChI=1S/C40H75FO9/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-34(43)36(44)32(30-49-40-39(47)38(46)37(45)35(28-42)50-40)27-33(41)23-20-17-14-12-11-13-16-19-22-31-25-26-48-29-31/h27,31-32,34-40,42-47H,2-26,28-30H2,1H3/b33-27+/t31?,32-,34+,35?,36-,37?,38?,39?,40?/m0/s1.

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

2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 719.03 g/mol, XLogP of 7.02, 31 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).