4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde

C14H14O5 — CID 12558255

IUPAC4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
SMILESCOc1c2c(c(OC)c3c1OCO3)CCC(C=O)=C2
InChIInChI=1S/C14H14O5/c1-16-11-9-4-3-8(6-15)5-10(9)12(17-2)14-13(11)18-7-19-14/h5-6H,3-4,7H2,1-2H3
InChIKeyUNEIYWKSVDTBQX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.96
Rot. Bonds3

About 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde

4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde (PubChem CID 12558255) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde.

Molecular Properties

Compound Name4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
PubChem CID12558255
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
SMILESCOc1c2c(c(OC)c3c1OCO3)CCC(C=O)=C2
InChIInChI=1S/C14H14O5/c1-16-11-9-4-3-8(6-15)5-10(9)12(17-2)14-13(11)18-7-19-14/h5-6H,3-4,7H2,1-2H3
InChIKeyUNEIYWKSVDTBQX-UHFFFAOYSA-N
XLogP1.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
The IUPAC name of 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde (CID 12558255) is 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde.
What is the SMILES notation for 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
The canonical SMILES for 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde is COc1c2c(c(OC)c3c1OCO3)CCC(C=O)=C2.
What is the InChIKey of 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
The InChIKey is UNEIYWKSVDTBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-16-11-9-4-3-8(6-15)5-10(9)12(17-2)14-13(11)18-7-19-14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde has a molecular weight of 262.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethoxy-7,8-dihydrobenzo[f][1,3]benzodioxole-6-carbaldehyde is sourced from PubChem (CID 12558255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).