6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol

C17H23F3O5 — CID 123894588

IUPAC6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cccc(OCCCCC(F)(F)F)c2)O1
InChIInChI=1S/C17H23F3O5/c18-17(19,20)6-1-2-7-24-12-5-3-4-11(8-12)16-15(23)14(22)9-13(10-21)25-16/h3-5,8,13-16,21-23H,1-2,6-7,9-10H2
InChIKeyJEADSEAHVMGALV-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.34
Rot. Bonds7

About 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol

6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol (PubChem CID 123894588) has the molecular formula C17H23F3O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol
PubChem CID123894588
Molecular FormulaC17H23F3O5
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Name6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cccc(OCCCCC(F)(F)F)c2)O1
InChIInChI=1S/C17H23F3O5/c18-17(19,20)6-1-2-7-24-12-5-3-4-11(8-12)16-15(23)14(22)9-13(10-21)25-16/h3-5,8,13-16,21-23H,1-2,6-7,9-10H2
InChIKeyJEADSEAHVMGALV-UHFFFAOYSA-N
XLogP2.34
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol?
The IUPAC name of 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol (CID 123894588) is 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol.
What is the SMILES notation for 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol?
The canonical SMILES for 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol is OCC1CC(O)C(O)C(c2cccc(OCCCCC(F)(F)F)c2)O1.
What is the InChIKey of 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol?
The InChIKey is JEADSEAHVMGALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O5/c18-17(19,20)6-1-2-7-24-12-5-3-4-11(8-12)16-15(23)14(22)9-13(10-21)25-16/h3-5,8,13-16,21-23H,1-2,6-7,9-10H2.
What are the key properties of 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol?
6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol has a molecular weight of 364.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-[3-(5,5,5-trifluoropentoxy)phenyl]oxane-3,4-diol is sourced from PubChem (CID 123894588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).