11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one

C16H17NO4 — CID 69089342

IUPAC11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one
SMILESO=C1C=COC12CCC1(CC2)OCC(c2ccccn2)O1
InChIInChI=1S/C16H17NO4/c18-14-4-10-19-15(14)5-7-16(8-6-15)20-11-13(21-16)12-3-1-2-9-17-12/h1-4,9-10,13H,5-8,11H2
InChIKeyJOXXPFPALCLEGE-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.29
Rot. Bonds1

About 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one

11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one (PubChem CID 69089342) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one.

Molecular Properties

Compound Name11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one
PubChem CID69089342
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one
SMILESO=C1C=COC12CCC1(CC2)OCC(c2ccccn2)O1
InChIInChI=1S/C16H17NO4/c18-14-4-10-19-15(14)5-7-16(8-6-15)20-11-13(21-16)12-3-1-2-9-17-12/h1-4,9-10,13H,5-8,11H2
InChIKeyJOXXPFPALCLEGE-UHFFFAOYSA-N
XLogP2.29
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one?
The IUPAC name of 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one (CID 69089342) is 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one.
What is the SMILES notation for 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one?
The canonical SMILES for 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one is O=C1C=COC12CCC1(CC2)OCC(c2ccccn2)O1.
What is the InChIKey of 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one?
The InChIKey is JOXXPFPALCLEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-4-10-19-15(14)5-7-16(8-6-15)20-11-13(21-16)12-3-1-2-9-17-12/h1-4,9-10,13H,5-8,11H2.
What are the key properties of 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one?
11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one has a molecular weight of 287.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-2-yl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-en-1-one is sourced from PubChem (CID 69089342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).