diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C24H30O8 — CID 23468776

IUPACdiethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(OC)c2oc(C)c(C)c2c1
InChIInChI=1S/C24H30O8/c1-7-30-22(26)19-16(25)11-24(5,28)20(23(27)31-8-2)18(19)14-9-15-12(3)13(4)32-21(15)17(10-14)29-6/h9-10,18-20,28H,7-8,11H2,1-6H3
InChIKeyOOAMAVLVEPIJRF-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.22
Rot. Bonds6

About diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 23468776) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID23468776
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Namediethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(OC)c2oc(C)c(C)c2c1
InChIInChI=1S/C24H30O8/c1-7-30-22(26)19-16(25)11-24(5,28)20(23(27)31-8-2)18(19)14-9-15-12(3)13(4)32-21(15)17(10-14)29-6/h9-10,18-20,28H,7-8,11H2,1-6H3
InChIKeyOOAMAVLVEPIJRF-UHFFFAOYSA-N
XLogP3.22
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 23468776) is diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(OC)c2oc(C)c(C)c2c1.
What is the InChIKey of diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is OOAMAVLVEPIJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-7-30-22(26)19-16(25)11-24(5,28)20(23(27)31-8-2)18(19)14-9-15-12(3)13(4)32-21(15)17(10-14)29-6/h9-10,18-20,28H,7-8,11H2,1-6H3.
What are the key properties of diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxy-2-(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 23468776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).