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

C40H75FO8 — CID 164916553

IUPAC2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1CCOC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C40H75FO8/c1-2-3-4-5-6-7-8-9-10-11-16-19-22-25-35(43)33(31-48-40-39(46)38(45)37(44)36(29-42)49-40)28-34(41)24-21-18-15-13-12-14-17-20-23-32-26-27-47-30-32/h28,32-33,35-40,42-46H,2-27,29-31H2,1H3/b34-28+
InChIKeySAJBDXUEYAFIFM-CDSHQWRTSA-N
MW703.03 g/mol
LogP8.05
Rot. Bonds31

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

2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916553) has the molecular formula C40H75FO8 and a molecular weight of 703.03 g/mol. Its IUPAC name is 2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164916553
Molecular FormulaC40H75FO8
Molecular Weight703.03 g/mol
Exact Mass702.54
IUPAC Name2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1CCOC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C40H75FO8/c1-2-3-4-5-6-7-8-9-10-11-16-19-22-25-35(43)33(31-48-40-39(46)38(45)37(44)36(29-42)49-40)28-34(41)24-21-18-15-13-12-14-17-20-23-32-26-27-47-30-32/h28,32-33,35-40,42-46H,2-27,29-31H2,1H3/b34-28+
InChIKeySAJBDXUEYAFIFM-CDSHQWRTSA-N
XLogP8.05
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.03
LogP ≤ 58.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916553) is 2-[2-[(E)-2-fluoro-12-(oxolan-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-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1CCOC1)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SAJBDXUEYAFIFM-CDSHQWRTSA-N. The full InChI is InChI=1S/C40H75FO8/c1-2-3-4-5-6-7-8-9-10-11-16-19-22-25-35(43)33(31-48-40-39(46)38(45)37(44)36(29-42)49-40)28-34(41)24-21-18-15-13-12-14-17-20-23-32-26-27-47-30-32/h28,32-33,35-40,42-46H,2-27,29-31H2,1H3/b34-28+.
What are the key properties of 2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 703.03 g/mol, XLogP of 8.05, 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-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).