tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate

C23H30O10 — CID 11305845

IUPACtetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(C)oc(=O)c(C)c2CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H30O10/c1-7-29-18(25)22(19(26)30-8-2)11-15-13(5)17(24)33-14(6)16(15)12-23(22,20(27)31-9-3)21(28)32-10-4/h7-12H2,1-6H3
InChIKeyFPAJGGNOSVZCIW-UHFFFAOYSA-N
MW466.48 g/mol
LogP1.58
Rot. Bonds8

About tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate

tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate (PubChem CID 11305845) has the molecular formula C23H30O10 and a molecular weight of 466.48 g/mol. Its IUPAC name is tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate
PubChem CID11305845
Molecular FormulaC23H30O10
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Nametetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(C)oc(=O)c(C)c2CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H30O10/c1-7-29-18(25)22(19(26)30-8-2)11-15-13(5)17(24)33-14(6)16(15)12-23(22,20(27)31-9-3)21(28)32-10-4/h7-12H2,1-6H3
InChIKeyFPAJGGNOSVZCIW-UHFFFAOYSA-N
XLogP1.58
TPSA135.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

Tetraethyl 1,4-dimethylspiro[5,8-dihydroisochromene-3,1'-cyclohexane]-6,6,7,7-tetracarboxylate
CID 101765797
trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
CID 102258168
2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
CID 102258170

Frequently Asked Questions

What is the IUPAC name of tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate?
The IUPAC name of tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate (CID 11305845) is tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate.
What is the SMILES notation for tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate?
The canonical SMILES for tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(C)oc(=O)c(C)c2CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate?
The InChIKey is FPAJGGNOSVZCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O10/c1-7-29-18(25)22(19(26)30-8-2)11-15-13(5)17(24)33-14(6)16(15)12-23(22,20(27)31-9-3)21(28)32-10-4/h7-12H2,1-6H3.
What are the key properties of tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate?
tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate has a molecular weight of 466.48 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate is sourced from PubChem (CID 11305845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).