2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol

C16H24O8 — CID 13447077

IUPAC2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol
SMILESOc1ccc(O)c2c1OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H24O8/c17-13-1-2-14(18)16-15(13)23-11-9-21-7-5-19-3-4-20-6-8-22-10-12-24-16/h1-2,17-18H,3-12H2
InChIKeyMXNOFRYYXAUWCW-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.94
Rot. Bonds

About 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol

2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol (PubChem CID 13447077) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol.

Molecular Properties

Compound Name2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol
PubChem CID13447077
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol
SMILESOc1ccc(O)c2c1OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H24O8/c17-13-1-2-14(18)16-15(13)23-11-9-21-7-5-19-3-4-20-6-8-22-10-12-24-16/h1-2,17-18H,3-12H2
InChIKeyMXNOFRYYXAUWCW-UHFFFAOYSA-N
XLogP0.94
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol?
The IUPAC name of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol (CID 13447077) is 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol.
What is the SMILES notation for 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol?
The canonical SMILES for 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol is Oc1ccc(O)c2c1OCCOCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol?
The InChIKey is MXNOFRYYXAUWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c17-13-1-2-14(18)16-15(13)23-11-9-21-7-5-19-3-4-20-6-8-22-10-12-24-16/h1-2,17-18H,3-12H2.
What are the key properties of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol?
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol has a molecular weight of 344.36 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene-19,22-diol is sourced from PubChem (CID 13447077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).