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

C40H75FO8 — CID 170682643

IUPAC2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)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)CCCCCCCCCCC1CC1C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C40H75FO8/c1-3-4-5-6-7-8-9-10-11-16-19-22-25-34(43)36(44)32(29-48-40-39(47)38(46)37(45)35(28-42)49-40)27-33(41)24-21-18-15-13-12-14-17-20-23-31-26-30(31)2/h27,30-32,34-40,42-47H,3-26,28-29H2,1-2H3/b33-27+/t30?,31?,32-,34+,35?,36-,37?,38?,39?,40?/m0/s1
InChIKeyKSBYVLZAZBMLAS-BKXPVGEGSA-N
MW703.03 g/mol
LogP7.64
Rot. Bonds31

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

2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682643) has the molecular formula C40H75FO8 and a molecular weight of 703.03 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)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-(2-methylcyclopropyl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682643
Molecular FormulaC40H75FO8
Molecular Weight703.03 g/mol
Exact Mass702.54
IUPAC Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)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)CCCCCCCCCCC1CC1C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C40H75FO8/c1-3-4-5-6-7-8-9-10-11-16-19-22-25-34(43)36(44)32(29-48-40-39(47)38(46)37(45)35(28-42)49-40)27-33(41)24-21-18-15-13-12-14-17-20-23-31-26-30(31)2/h27,30-32,34-40,42-47H,3-26,28-29H2,1-2H3/b33-27+/t30?,31?,32-,34+,35?,36-,37?,38?,39?,40?/m0/s1
InChIKeyKSBYVLZAZBMLAS-BKXPVGEGSA-N
XLogP7.64
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.03
LogP ≤ 57.64
H-Bond Donors ≤ 56
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-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)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-(2-methylcyclopropyl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682643) is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)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-(2-methylcyclopropyl)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-(2-methylcyclopropyl)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)CCCCCCCCCCC1CC1C)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KSBYVLZAZBMLAS-BKXPVGEGSA-N. The full InChI is InChI=1S/C40H75FO8/c1-3-4-5-6-7-8-9-10-11-16-19-22-25-34(43)36(44)32(29-48-40-39(47)38(46)37(45)35(28-42)49-40)27-33(41)24-21-18-15-13-12-14-17-20-23-31-26-30(31)2/h27,30-32,34-40,42-47H,3-26,28-29H2,1-2H3/b33-27+/t30?,31?,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-(2-methylcyclopropyl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(2-methylcyclopropyl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 703.03 g/mol, XLogP of 7.64, 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-(2-methylcyclopropyl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).