2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C41H76F2O7 — CID 164916166

IUPAC2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C=C(/F)CCCCCCCCCCCC/C(F)=C\C(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H76F2O7/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-36(45)33(32-49-41-40(48)39(47)38(46)37(31-44)50-41)30-35(43)28-25-22-19-16-14-13-15-18-21-24-27-34(42)4-2/h4,30,33,36-41,44-48H,3,5-29,31-32H2,1-2H3/b34-4+,35-30+
InChIKeyJBTHMXOBNLYBOW-WIGWNTJSSA-N
MW719.05 g/mol
LogP9.67
Rot. Bonds33

About 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916166) has the molecular formula C41H76F2O7 and a molecular weight of 719.05 g/mol. Its IUPAC name is 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164916166
Molecular FormulaC41H76F2O7
Molecular Weight719.05 g/mol
Exact Mass718.56
IUPAC Name2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C=C(/F)CCCCCCCCCCCC/C(F)=C\C(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H76F2O7/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-36(45)33(32-49-41-40(48)39(47)38(46)37(31-44)50-41)30-35(43)28-25-22-19-16-14-13-15-18-21-24-27-34(42)4-2/h4,30,33,36-41,44-48H,3,5-29,31-32H2,1-2H3/b34-4+,35-30+
InChIKeyJBTHMXOBNLYBOW-WIGWNTJSSA-N
XLogP9.67
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.05
LogP ≤ 59.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916166) is 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C/C=C(/F)CCCCCCCCCCCC/C(F)=C\C(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JBTHMXOBNLYBOW-WIGWNTJSSA-N. The full InChI is InChI=1S/C41H76F2O7/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-36(45)33(32-49-41-40(48)39(47)38(46)37(31-44)50-41)30-35(43)28-25-22-19-16-14-13-15-18-21-24-27-34(42)4-2/h4,30,33,36-41,44-48H,3,5-29,31-32H2,1-2H3/b34-4+,35-30+.
What are the key properties of 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 719.05 g/mol, XLogP of 9.67, 33 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).