diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate

C17H20O6 — CID 575300

IUPACdiethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(OC(C)=O)c2ccccc21
InChIInChI=1S/C17H20O6/c1-4-21-15(19)17(16(20)22-5-2)10-14(23-11(3)18)12-8-6-7-9-13(12)17/h6-9,14H,4-5,10H2,1-3H3
InChIKeyNUMHGRVSBMKSNU-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.06
Rot. Bonds5

About diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate

diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate (PubChem CID 575300) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate
PubChem CID575300
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namediethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(OC(C)=O)c2ccccc21
InChIInChI=1S/C17H20O6/c1-4-21-15(19)17(16(20)22-5-2)10-14(23-11(3)18)12-8-6-7-9-13(12)17/h6-9,14H,4-5,10H2,1-3H3
InChIKeyNUMHGRVSBMKSNU-UHFFFAOYSA-N
XLogP2.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 3-acetyloxy-2,3-dihydroindene-1,1-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 diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate (CID 575300) is diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(OC(C)=O)c2ccccc21.
What is the InChIKey of diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate?
The InChIKey is NUMHGRVSBMKSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-4-21-15(19)17(16(20)22-5-2)10-14(23-11(3)18)12-8-6-7-9-13(12)17/h6-9,14H,4-5,10H2,1-3H3.
What are the key properties of diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate?
diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-acetyloxy-2,3-dihydroindene-1,1-dicarboxylate is sourced from PubChem (CID 575300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).