4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C17H22O10 — CID 134490873

IUPAC4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCCOC(=O)C1(CC=CCOC(=O)C2(C)COC(=O)OC2)COC(=O)OC1
InChIInChI=1S/C17H22O10/c1-3-22-13(19)17(10-26-15(21)27-11-17)6-4-5-7-23-12(18)16(2)8-24-14(20)25-9-16/h4-5H,3,6-11H2,1-2H3
InChIKeyKDYKPDAUDRWUSZ-UHFFFAOYSA-N
MW386.35 g/mol
LogP1.37
Rot. Bonds7

About 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 134490873) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID134490873
Molecular FormulaC17H22O10
Molecular Weight386.35 g/mol
Exact Mass386.12
IUPAC Name4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCCOC(=O)C1(CC=CCOC(=O)C2(C)COC(=O)OC2)COC(=O)OC1
InChIInChI=1S/C17H22O10/c1-3-22-13(19)17(10-26-15(21)27-11-17)6-4-5-7-23-12(18)16(2)8-24-14(20)25-9-16/h4-5H,3,6-11H2,1-2H3
InChIKeyKDYKPDAUDRWUSZ-UHFFFAOYSA-N
XLogP1.37
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 134490873) is 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CCOC(=O)C1(CC=CCOC(=O)C2(C)COC(=O)OC2)COC(=O)OC1.
What is the InChIKey of 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is KDYKPDAUDRWUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O10/c1-3-22-13(19)17(10-26-15(21)27-11-17)6-4-5-7-23-12(18)16(2)8-24-14(20)25-9-16/h4-5H,3,6-11H2,1-2H3.
What are the key properties of 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 386.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 134490873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).