dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate

C14H16O6 — CID 11380463

IUPACdimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate
SMILESCOC(=O)C1=C2COCC2C2=C(COC2)C1C(=O)OC
InChIInChI=1S/C14H16O6/c1-17-13(15)11-9-5-19-3-7(9)8-4-20-6-10(8)12(11)14(16)18-2/h7,12H,3-6H2,1-2H3
InChIKeyKFPZIDIUVYYNDD-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.23
Rot. Bonds2

About dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate

dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate (PubChem CID 11380463) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate
PubChem CID11380463
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate
SMILESCOC(=O)C1=C2COCC2C2=C(COC2)C1C(=O)OC
InChIInChI=1S/C14H16O6/c1-17-13(15)11-9-5-19-3-7(9)8-4-20-6-10(8)12(11)14(16)18-2/h7,12H,3-6H2,1-2H3
InChIKeyKFPZIDIUVYYNDD-UHFFFAOYSA-N
XLogP0.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate?
The IUPAC name of dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate (CID 11380463) is dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate is COC(=O)C1=C2COCC2C2=C(COC2)C1C(=O)OC.
What is the InChIKey of dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate?
The InChIKey is KFPZIDIUVYYNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-17-13(15)11-9-5-19-3-7(9)8-4-20-6-10(8)12(11)14(16)18-2/h7,12H,3-6H2,1-2H3.
What are the key properties of dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate?
dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3,4,6,8,8a-hexahydrofuro[3,4-e][2]benzofuran-4,5-dicarboxylate is sourced from PubChem (CID 11380463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).