2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one

C14H14O6 — CID 67877936

IUPAC2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one
SMILESO=C1CCOC(c2ccc(C3OCCC(=O)O3)cc2)O1
InChIInChI=1S/C14H14O6/c15-11-5-7-17-13(19-11)9-1-2-10(4-3-9)14-18-8-6-12(16)20-14/h1-4,13-14H,5-8H2
InChIKeyJHJBJZUVIAOJND-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.61
Rot. Bonds2

About 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one

2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one (PubChem CID 67877936) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one.

Molecular Properties

Compound Name2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one
PubChem CID67877936
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one
SMILESO=C1CCOC(c2ccc(C3OCCC(=O)O3)cc2)O1
InChIInChI=1S/C14H14O6/c15-11-5-7-17-13(19-11)9-1-2-10(4-3-9)14-18-8-6-12(16)20-14/h1-4,13-14H,5-8H2
InChIKeyJHJBJZUVIAOJND-UHFFFAOYSA-N
XLogP1.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one?
The IUPAC name of 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one (CID 67877936) is 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one.
What is the SMILES notation for 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one?
The canonical SMILES for 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one is O=C1CCOC(c2ccc(C3OCCC(=O)O3)cc2)O1.
What is the InChIKey of 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one?
The InChIKey is JHJBJZUVIAOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c15-11-5-7-17-13(19-11)9-1-2-10(4-3-9)14-18-8-6-12(16)20-14/h1-4,13-14H,5-8H2.
What are the key properties of 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one?
2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one has a molecular weight of 278.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-1,3-dioxan-2-yl)phenyl]-1,3-dioxan-4-one is sourced from PubChem (CID 67877936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).