3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol

C16H24O6 — CID 542447

IUPAC3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol
SMILESOc1c2cccc1COCCOCCOCCOCCOC2
InChIInChI=1S/C16H24O6/c17-16-14-2-1-3-15(16)13-22-11-9-20-7-5-18-4-6-19-8-10-21-12-14/h1-3,17H,4-13H2
InChIKeyQEEIBKZOASRVAN-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.49
Rot. Bonds

About 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol

3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol (PubChem CID 542447) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol.

Molecular Properties

Compound Name3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol
PubChem CID542447
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol
SMILESOc1c2cccc1COCCOCCOCCOCCOC2
InChIInChI=1S/C16H24O6/c17-16-14-2-1-3-15(16)13-22-11-9-20-7-5-18-4-6-19-8-10-21-12-14/h1-3,17H,4-13H2
InChIKeyQEEIBKZOASRVAN-UHFFFAOYSA-N
XLogP1.49
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol?
The IUPAC name of 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol (CID 542447) is 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol.
What is the SMILES notation for 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol?
The canonical SMILES for 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol is Oc1c2cccc1COCCOCCOCCOCCOC2.
What is the InChIKey of 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol?
The InChIKey is QEEIBKZOASRVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c17-16-14-2-1-3-15(16)13-22-11-9-20-7-5-18-4-6-19-8-10-21-12-14/h1-3,17H,4-13H2.
What are the key properties of 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol?
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol has a molecular weight of 312.36 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol is sourced from PubChem (CID 542447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).