5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone

C13H18O3Se — CID 88638454

IUPAC5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone
SMILESCOC1=CC(OC)C2CC(=[Se])C(C)(C)OC2=C1
InChIInChI=1S/C13H18O3Se/c1-13(2)12(17)7-9-10(15-4)5-8(14-3)6-11(9)16-13/h5-6,9-10H,7H2,1-4H3
InChIKeyIRGVMKNERIEQCV-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.59
Rot. Bonds2

About 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone

5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone (PubChem CID 88638454) has the molecular formula C13H18O3Se and a molecular weight of 301.24 g/mol. Its IUPAC name is 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone.

Molecular Properties

Compound Name5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone
PubChem CID88638454
Molecular FormulaC13H18O3Se
Molecular Weight301.24 g/mol
Exact Mass302.04
IUPAC Name5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone
SMILESCOC1=CC(OC)C2CC(=[Se])C(C)(C)OC2=C1
InChIInChI=1S/C13H18O3Se/c1-13(2)12(17)7-9-10(15-4)5-8(14-3)6-11(9)16-13/h5-6,9-10H,7H2,1-4H3
InChIKeyIRGVMKNERIEQCV-UHFFFAOYSA-N
XLogP1.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone 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 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone?
The IUPAC name of 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone (CID 88638454) is 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone.
What is the SMILES notation for 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone?
The canonical SMILES for 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone is COC1=CC(OC)C2CC(=[Se])C(C)(C)OC2=C1.
What is the InChIKey of 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone?
The InChIKey is IRGVMKNERIEQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3Se/c1-13(2)12(17)7-9-10(15-4)5-8(14-3)6-11(9)16-13/h5-6,9-10H,7H2,1-4H3.
What are the key properties of 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone?
5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone has a molecular weight of 301.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2,2-dimethyl-4a,5-dihydro-4H-chromene-3-selone is sourced from PubChem (CID 88638454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).