3a,6-dihydro-1,3-benzodioxole

C7H8O2 — CID 57285343

IUPAC3a,6-dihydro-1,3-benzodioxole
SMILESC1=CC2OCOC2=CC1
InChIInChI=1S/C7H8O2/c1-2-4-7-6(3-1)8-5-9-7/h1,3-4,6H,2,5H2
InChIKeyRZYAHZNNOXTXPA-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.20
Rot. Bonds

About 3a,6-dihydro-1,3-benzodioxole

3a,6-dihydro-1,3-benzodioxole (PubChem CID 57285343) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3a,6-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name3a,6-dihydro-1,3-benzodioxole
PubChem CID57285343
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3a,6-dihydro-1,3-benzodioxole
SMILESC1=CC2OCOC2=CC1
InChIInChI=1S/C7H8O2/c1-2-4-7-6(3-1)8-5-9-7/h1,3-4,6H,2,5H2
InChIKeyRZYAHZNNOXTXPA-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6,8-Dioxabicyclo[3.2.1]oct-2-ene
CID 13438401
2,7-Dioxabicyclo[2.2.1]hept-5-ene
CID 14474501
1,6-anhydro-3,4-dideoxy-2-O-methyl-beta-d-threo-hex-3-enopyranose
CID 21595655
Cyclopenta[1,3]dioxole
CID 68595601
2-Fluoro-3a,4-dihydro-1,3-benzodioxole
CID 172845695
4-Fluoro-3a,4-dihydro-1,3-benzodioxole
CID 173140447
3a,4-Dihydro-1,3-benzodioxole
CID 11105358
4-Methoxy-6,8-dioxabicyclo[3.2.1]oct-2-ene
CID 14850329
3a,7a-Dihydro-1,3-benzodioxole
CID 18381700
7a-methoxy-3aH-1,3-benzodioxole
CID 19850516
3aH-cyclohepta[f][1,3]benzodioxole
CID 21625201
4-[(E)-but-1-enyl]-1,3-dioxolane
CID 21930702

Frequently Asked Questions

What is the IUPAC name of 3a,6-dihydro-1,3-benzodioxole?
The IUPAC name of 3a,6-dihydro-1,3-benzodioxole (CID 57285343) is 3a,6-dihydro-1,3-benzodioxole.
What is the SMILES notation for 3a,6-dihydro-1,3-benzodioxole?
The canonical SMILES for 3a,6-dihydro-1,3-benzodioxole is C1=CC2OCOC2=CC1.
What is the InChIKey of 3a,6-dihydro-1,3-benzodioxole?
The InChIKey is RZYAHZNNOXTXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-4-7-6(3-1)8-5-9-7/h1,3-4,6H,2,5H2.
What are the key properties of 3a,6-dihydro-1,3-benzodioxole?
3a,6-dihydro-1,3-benzodioxole has a molecular weight of 124.14 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6-dihydro-1,3-benzodioxole is sourced from PubChem (CID 57285343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).