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

C43H79FO8 — CID 174182640

IUPAC2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-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)CCCCCCCCCC[C@@H]1CC=C[C@@H](C)C1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C43H79FO8/c1-3-4-5-6-7-8-9-10-11-16-19-22-28-37(46)39(47)35(32-51-43-42(50)41(49)40(48)38(31-45)52-43)30-36(44)27-21-18-15-13-12-14-17-20-25-34-26-23-24-33(2)29-34/h23-24,30,33-35,37-43,45-50H,3-22,25-29,31-32H2,1-2H3/b36-30+/t33-,34-,35+,37-,38?,39+,40?,41?,42?,43?/m1/s1
InChIKeyCHIRKCHRSIRQGT-FBELQUDZSA-N
MW743.09 g/mol
LogP8.59
Rot. Bonds31

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

2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-yl]dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 174182640) has the molecular formula C43H79FO8 and a molecular weight of 743.09 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-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-[(1R,5S)-5-methylcyclohex-3-en-1-yl]dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID174182640
Molecular FormulaC43H79FO8
Molecular Weight743.09 g/mol
Exact Mass742.58
IUPAC Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-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)CCCCCCCCCC[C@@H]1CC=C[C@@H](C)C1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C43H79FO8/c1-3-4-5-6-7-8-9-10-11-16-19-22-28-37(46)39(47)35(32-51-43-42(50)41(49)40(48)38(31-45)52-43)30-36(44)27-21-18-15-13-12-14-17-20-25-34-26-23-24-33(2)29-34/h23-24,30,33-35,37-43,45-50H,3-22,25-29,31-32H2,1-2H3/b36-30+/t33-,34-,35+,37-,38?,39+,40?,41?,42?,43?/m1/s1
InChIKeyCHIRKCHRSIRQGT-FBELQUDZSA-N
XLogP8.59
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.09
LogP ≤ 58.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-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-[(1R,5S)-5-methylcyclohex-3-en-1-yl]dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 174182640) is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-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-[(1R,5S)-5-methylcyclohex-3-en-1-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-[(1R,5S)-5-methylcyclohex-3-en-1-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)CCCCCCCCCC[C@@H]1CC=C[C@@H](C)C1)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-yl]dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CHIRKCHRSIRQGT-FBELQUDZSA-N. The full InChI is InChI=1S/C43H79FO8/c1-3-4-5-6-7-8-9-10-11-16-19-22-28-37(46)39(47)35(32-51-43-42(50)41(49)40(48)38(31-45)52-43)30-36(44)27-21-18-15-13-12-14-17-20-25-34-26-23-24-33(2)29-34/h23-24,30,33-35,37-43,45-50H,3-22,25-29,31-32H2,1-2H3/b36-30+/t33-,34-,35+,37-,38?,39+,40?,41?,42?,43?/m1/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-yl]dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-yl]dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 743.09 g/mol, XLogP of 8.59, 31 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-[(1R,5S)-5-methylcyclohex-3-en-1-yl]dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 174182640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).