dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate

C20H26O6 — CID 6750

IUPACdipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate
SMILESCCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3
InChIInChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3
InChIKeyUEKQGZQLUMSLNW-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.21
Rot. Bonds6

About dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate

dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate (PubChem CID 6750) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate.

Molecular Properties

Compound Namedipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate
PubChem CID6750
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namedipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate
SMILESCCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3
InChIInChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3
InChIKeyUEKQGZQLUMSLNW-UHFFFAOYSA-N
XLogP3.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate 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 dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
The IUPAC name of dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate (CID 6750) is dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate.
What is the SMILES notation for dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
The canonical SMILES for dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate is CCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3.
What is the InChIKey of dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
The InChIKey is UEKQGZQLUMSLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3.
What are the key properties of dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate is sourced from PubChem (CID 6750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).