dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate

C13H16O5 — CID 67615602

IUPACdimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OCCC2=C1CC=CC2
InChIInChI=1S/C13H16O5/c1-16-11(14)13(12(15)17-2)10-6-4-3-5-9(10)7-8-18-13/h3-4H,5-8H2,1-2H3
InChIKeyGLEQBIKWNWTSGJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.14
Rot. Bonds2

About dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate

dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate (PubChem CID 67615602) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate
PubChem CID67615602
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OCCC2=C1CC=CC2
InChIInChI=1S/C13H16O5/c1-16-11(14)13(12(15)17-2)10-6-4-3-5-9(10)7-8-18-13/h3-4H,5-8H2,1-2H3
InChIKeyGLEQBIKWNWTSGJ-UHFFFAOYSA-N
XLogP1.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate (CID 67615602) is dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)OCCC2=C1CC=CC2.
What is the InChIKey of dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate?
The InChIKey is GLEQBIKWNWTSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-11(14)13(12(15)17-2)10-6-4-3-5-9(10)7-8-18-13/h3-4H,5-8H2,1-2H3.
What are the key properties of dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate?
dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate is sourced from PubChem (CID 67615602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).