diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate

C24H26O12 — CID 2868306

IUPACdiethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1OC(=O)c2cc3c(cc21)C(=O)OC3C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H26O12/c1-5-31-21(27)15(22(28)32-6-2)17-11-9-14-12(10-13(11)19(25)35-17)18(36-20(14)26)16(23(29)33-7-3)24(30)34-8-4/h9-10,15-18H,5-8H2,1-4H3
InChIKeyPBYZHCQDCGKBJY-UHFFFAOYSA-N
MW506.46 g/mol
LogP1.59
Rot. Bonds10

About diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate

diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate (PubChem CID 2868306) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate
PubChem CID2868306
Molecular FormulaC24H26O12
Molecular Weight506.46 g/mol
Exact Mass506.14
IUPAC Namediethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1OC(=O)c2cc3c(cc21)C(=O)OC3C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H26O12/c1-5-31-21(27)15(22(28)32-6-2)17-11-9-14-12(10-13(11)19(25)35-17)18(36-20(14)26)16(23(29)33-7-3)24(30)34-8-4/h9-10,15-18H,5-8H2,1-4H3
InChIKeyPBYZHCQDCGKBJY-UHFFFAOYSA-N
XLogP1.59
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate?
The IUPAC name of diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate (CID 2868306) is diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1OC(=O)c2cc3c(cc21)C(=O)OC3C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate?
The InChIKey is PBYZHCQDCGKBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O12/c1-5-31-21(27)15(22(28)32-6-2)17-11-9-14-12(10-13(11)19(25)35-17)18(36-20(14)26)16(23(29)33-7-3)24(30)34-8-4/h9-10,15-18H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate?
diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate has a molecular weight of 506.46 g/mol, XLogP of 1.59, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]propanedioate is sourced from PubChem (CID 2868306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).