tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate

C17H20O8 — CID 102255091

IUPACtetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate
SMILESCOC(=O)C1=CC2=C(CC1C(=O)OC)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C17H20O8/c1-22-13(18)11-5-9-7-17(15(20)24-3,16(21)25-4)8-10(9)6-12(11)14(19)23-2/h5,12H,6-8H2,1-4H3
InChIKeyGQVLMWHBIMBTKL-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.70
Rot. Bonds4

About tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate

tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate (PubChem CID 102255091) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate
PubChem CID102255091
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Nametetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate
SMILESCOC(=O)C1=CC2=C(CC1C(=O)OC)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C17H20O8/c1-22-13(18)11-5-9-7-17(15(20)24-3,16(21)25-4)8-10(9)6-12(11)14(19)23-2/h5,12H,6-8H2,1-4H3
InChIKeyGQVLMWHBIMBTKL-UHFFFAOYSA-N
XLogP0.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate?
The IUPAC name of tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate (CID 102255091) is tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate is COC(=O)C1=CC2=C(CC1C(=O)OC)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate?
The InChIKey is GQVLMWHBIMBTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-22-13(18)11-5-9-7-17(15(20)24-3,16(21)25-4)8-10(9)6-12(11)14(19)23-2/h5,12H,6-8H2,1-4H3.
What are the key properties of tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate?
tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate has a molecular weight of 352.34 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate is sourced from PubChem (CID 102255091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).