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

C46H85FO7 — CID 164916295

IUPAC2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCC1(CCCCCCCCCC/C(F)=C\C(COC2OC(CO)C(O)C(O)C2O)C(O)CCCCCCCCCCCCCCC)CCCC(C)C1
InChIInChI=1S/C46H85FO7/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-29-40(49)38(36-53-45-44(52)43(51)42(50)41(35-48)54-45)33-39(47)28-23-20-17-15-16-19-22-25-31-46(30-5-2)32-26-27-37(3)34-46/h5,33,37-38,40-45,48-52H,2,4,6-32,34-36H2,1,3H3/b39-33+
InChIKeyXKFTZNIGQVPFIF-YQOUJOJOSA-N
MW769.18 g/mol
LogP10.79
Rot. Bonds33

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

2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916295) has the molecular formula C46H85FO7 and a molecular weight of 769.18 g/mol. Its IUPAC name is 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164916295
Molecular FormulaC46H85FO7
Molecular Weight769.18 g/mol
Exact Mass768.63
IUPAC Name2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCC1(CCCCCCCCCC/C(F)=C\C(COC2OC(CO)C(O)C(O)C2O)C(O)CCCCCCCCCCCCCCC)CCCC(C)C1
InChIInChI=1S/C46H85FO7/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-29-40(49)38(36-53-45-44(52)43(51)42(50)41(35-48)54-45)33-39(47)28-23-20-17-15-16-19-22-25-31-46(30-5-2)32-26-27-37(3)34-46/h5,33,37-38,40-45,48-52H,2,4,6-32,34-36H2,1,3H3/b39-33+
InChIKeyXKFTZNIGQVPFIF-YQOUJOJOSA-N
XLogP10.79
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.18
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916295) is 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CCC1(CCCCCCCCCC/C(F)=C\C(COC2OC(CO)C(O)C(O)C2O)C(O)CCCCCCCCCCCCCCC)CCCC(C)C1.
What is the InChIKey of 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XKFTZNIGQVPFIF-YQOUJOJOSA-N. The full InChI is InChI=1S/C46H85FO7/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-29-40(49)38(36-53-45-44(52)43(51)42(50)41(35-48)54-45)33-39(47)28-23-20-17-15-16-19-22-25-31-46(30-5-2)32-26-27-37(3)34-46/h5,33,37-38,40-45,48-52H,2,4,6-32,34-36H2,1,3H3/b39-33+.
What are the key properties of 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 769.18 g/mol, XLogP of 10.79, 33 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).