3a,7a-dihydro-1,3-benzodioxole

C7H8O2 — CID 18381700

IUPAC3a,7a-dihydro-1,3-benzodioxole
SMILESC1=CC2OCOC2C=C1
InChIInChI=1S/C7H8O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4,6-7H,5H2
InChIKeyIPHOTIKKQCVXJZ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.85
Rot. Bonds

About 3a,7a-dihydro-1,3-benzodioxole

3a,7a-dihydro-1,3-benzodioxole (PubChem CID 18381700) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name3a,7a-dihydro-1,3-benzodioxole
PubChem CID18381700
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3a,7a-dihydro-1,3-benzodioxole
SMILESC1=CC2OCOC2C=C1
InChIInChI=1S/C7H8O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4,6-7H,5H2
InChIKeyIPHOTIKKQCVXJZ-UHFFFAOYSA-N
XLogP0.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of 3a,7a-dihydro-1,3-benzodioxole (CID 18381700) is 3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for 3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for 3a,7a-dihydro-1,3-benzodioxole is C1=CC2OCOC2C=C1.
What is the InChIKey of 3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is IPHOTIKKQCVXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4,6-7H,5H2.
What are the key properties of 3a,7a-dihydro-1,3-benzodioxole?
3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 124.14 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 18381700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).