7,7a-dihydro-6H-1,3-benzodioxol-5-one

C7H8O3 — CID 134868477

IUPAC7,7a-dihydro-6H-1,3-benzodioxol-5-one
SMILESO=C1C=C2OCOC2CC1
InChIInChI=1S/C7H8O3/c8-5-1-2-6-7(3-5)10-4-9-6/h3,6H,1-2,4H2
InChIKeyOUMPJURKQCOIJJ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.61
Rot. Bonds

About 7,7a-dihydro-6H-1,3-benzodioxol-5-one

7,7a-dihydro-6H-1,3-benzodioxol-5-one (PubChem CID 134868477) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 7,7a-dihydro-6H-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name7,7a-dihydro-6H-1,3-benzodioxol-5-one
PubChem CID134868477
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name7,7a-dihydro-6H-1,3-benzodioxol-5-one
SMILESO=C1C=C2OCOC2CC1
InChIInChI=1S/C7H8O3/c8-5-1-2-6-7(3-5)10-4-9-6/h3,6H,1-2,4H2
InChIKeyOUMPJURKQCOIJJ-UHFFFAOYSA-N
XLogP0.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-6H-1,3-benzodioxol-5-one?
The IUPAC name of 7,7a-dihydro-6H-1,3-benzodioxol-5-one (CID 134868477) is 7,7a-dihydro-6H-1,3-benzodioxol-5-one.
What is the SMILES notation for 7,7a-dihydro-6H-1,3-benzodioxol-5-one?
The canonical SMILES for 7,7a-dihydro-6H-1,3-benzodioxol-5-one is O=C1C=C2OCOC2CC1.
What is the InChIKey of 7,7a-dihydro-6H-1,3-benzodioxol-5-one?
The InChIKey is OUMPJURKQCOIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-5-1-2-6-7(3-5)10-4-9-6/h3,6H,1-2,4H2.
What are the key properties of 7,7a-dihydro-6H-1,3-benzodioxol-5-one?
7,7a-dihydro-6H-1,3-benzodioxol-5-one has a molecular weight of 140.14 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydro-6H-1,3-benzodioxol-5-one is sourced from PubChem (CID 134868477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).