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

C41H77FO9 — CID 170682583

IUPAC2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC1CCOCC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C41H77FO9/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-35(44)37(45)33(31-50-41-40(48)39(47)38(46)36(30-43)51-41)29-34(42)23-20-17-14-12-11-13-16-19-22-32-25-27-49-28-26-32/h29,32-33,35-41,43-48H,2-28,30-31H2,1H3/b34-29+/t33-,35+,36?,37-,38?,39?,40?,41?/m0/s1
InChIKeyLDKUGTMHPRVLCO-OOWMQFKTSA-N
MW733.06 g/mol
LogP7.41
Rot. Bonds31

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

2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682583) has the molecular formula C41H77FO9 and a molecular weight of 733.06 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682583
Molecular FormulaC41H77FO9
Molecular Weight733.06 g/mol
Exact Mass732.56
IUPAC Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC1CCOCC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C41H77FO9/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-35(44)37(45)33(31-50-41-40(48)39(47)38(46)36(30-43)51-41)29-34(42)23-20-17-14-12-11-13-16-19-22-32-25-27-49-28-26-32/h29,32-33,35-41,43-48H,2-28,30-31H2,1H3/b34-29+/t33-,35+,36?,37-,38?,39?,40?,41?/m0/s1
InChIKeyLDKUGTMHPRVLCO-OOWMQFKTSA-N
XLogP7.41
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 57.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-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-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682583) is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-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-(oxan-4-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-(oxan-4-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)CCCCCCCCCCC1CCOCC1)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LDKUGTMHPRVLCO-OOWMQFKTSA-N. The full InChI is InChI=1S/C41H77FO9/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-35(44)37(45)33(31-50-41-40(48)39(47)38(46)36(30-43)51-41)29-34(42)23-20-17-14-12-11-13-16-19-22-32-25-27-49-28-26-32/h29,32-33,35-41,43-48H,2-28,30-31H2,1H3/b34-29+/t33-,35+,36?,37-,38?,39?,40?,41?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 733.06 g/mol, XLogP of 7.41, 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-(oxan-4-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).