diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate

C22H24O10 — CID 3629132

IUPACdiethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate
SMILESCCOC(=O)C1=CC(=C2C=C(C(=O)OCC)OC(C(=O)OCC)=C2)C=C(C(=O)OCC)O1
InChIInChI=1S/C22H24O10/c1-5-27-19(23)15-9-13(10-16(31-15)20(24)28-6-2)14-11-17(21(25)29-7-3)32-18(12-14)22(26)30-8-4/h9-12H,5-8H2,1-4H3
InChIKeyWPJIHKWMBTWYBJ-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.13
Rot. Bonds8

About diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate

diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate (PubChem CID 3629132) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate
PubChem CID3629132
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Namediethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate
SMILESCCOC(=O)C1=CC(=C2C=C(C(=O)OCC)OC(C(=O)OCC)=C2)C=C(C(=O)OCC)O1
InChIInChI=1S/C22H24O10/c1-5-27-19(23)15-9-13(10-16(31-15)20(24)28-6-2)14-11-17(21(25)29-7-3)32-18(12-14)22(26)30-8-4/h9-12H,5-8H2,1-4H3
InChIKeyWPJIHKWMBTWYBJ-UHFFFAOYSA-N
XLogP2.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate (CID 3629132) is diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate is CCOC(=O)C1=CC(=C2C=C(C(=O)OCC)OC(C(=O)OCC)=C2)C=C(C(=O)OCC)O1.
What is the InChIKey of diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate?
The InChIKey is WPJIHKWMBTWYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O10/c1-5-27-19(23)15-9-13(10-16(31-15)20(24)28-6-2)14-11-17(21(25)29-7-3)32-18(12-14)22(26)30-8-4/h9-12H,5-8H2,1-4H3.
What are the key properties of diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate?
diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate has a molecular weight of 448.42 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]pyran-2,6-dicarboxylate is sourced from PubChem (CID 3629132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).