8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate

C15H20O9 — CID 85207082

IUPAC8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
SMILESCCOC(=O)C12OC(C)(OC1C(=O)OC)C1OC(C)(C)OC1C2=O
InChIInChI=1S/C15H20O9/c1-6-20-12(18)15-8(16)7-9(22-13(2,3)21-7)14(4,24-15)23-10(15)11(17)19-5/h7,9-10H,6H2,1-5H3
InChIKeyYEQAUBWZCNHTOA-UHFFFAOYSA-N
MW344.32 g/mol
LogP-0.30
Rot. Bonds3

About 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate

8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate (PubChem CID 85207082) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
PubChem CID85207082
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
SMILESCCOC(=O)C12OC(C)(OC1C(=O)OC)C1OC(C)(C)OC1C2=O
InChIInChI=1S/C15H20O9/c1-6-20-12(18)15-8(16)7-9(22-13(2,3)21-7)14(4,24-15)23-10(15)11(17)19-5/h7,9-10H,6H2,1-5H3
InChIKeyYEQAUBWZCNHTOA-UHFFFAOYSA-N
XLogP-0.30
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate with MolForge

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Related Compounds

1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 11097665
(3aR,6S,7aR)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
CID 12178473
(3aR,6S,7aR)-2,2,3',3'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2',7-dione
CID 12178485
(3aR,6S,7aR)-3',3'-diethyl-2,2-dimethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2',7-dione
CID 12178490
Trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 72815871
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
8-O-ethyl 9-O-methyl (1R,2R,8R,9S)-1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 155932024
ethyl (2R)-2-[(1R,4S,7R)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate
CID 21632253
9-Acetoxy-4,4-ethylenedioxy-1-methoxycarbonyl-9-methyl-7-oxabicyclo(4.3.0)nonan-8-one
CID 101320303
(3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
CID 58479495
(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one
CID 59901848

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate?
The IUPAC name of 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate (CID 85207082) is 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate?
The canonical SMILES for 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate is CCOC(=O)C12OC(C)(OC1C(=O)OC)C1OC(C)(C)OC1C2=O.
What is the InChIKey of 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate?
The InChIKey is YEQAUBWZCNHTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O9/c1-6-20-12(18)15-8(16)7-9(22-13(2,3)21-7)14(4,24-15)23-10(15)11(17)19-5/h7,9-10H,6H2,1-5H3.
What are the key properties of 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate?
8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate has a molecular weight of 344.32 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate is sourced from PubChem (CID 85207082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).