4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

C8H10O3 — CID 11116263

IUPAC4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESO=C1CCCC2=C1COCO2
InChIInChI=1S/C8H10O3/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H2
InChIKeyMKLGDJMKBVJSSS-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.00
Rot. Bonds

About 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (PubChem CID 11116263) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
PubChem CID11116263
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESO=C1CCCC2=C1COCO2
InChIInChI=1S/C8H10O3/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H2
InChIKeyMKLGDJMKBVJSSS-UHFFFAOYSA-N
XLogP1.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The IUPAC name of 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (CID 11116263) is 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.
What is the SMILES notation for 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The canonical SMILES for 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is O=C1CCCC2=C1COCO2.
What is the InChIKey of 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The InChIKey is MKLGDJMKBVJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H2.
What are the key properties of 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
4,6,7,8-tetrahydro-1,3-benzodioxin-5-one has a molecular weight of 154.16 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is sourced from PubChem (CID 11116263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).