ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate

C15H16O7 — CID 11529644

IUPACethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)[C@@H]2[C@@H]3O[C@@H]([C@H]4C(=O)OC(=O)[C@@H]34)[C@@H]21
InChIInChI=1S/C15H16O7/c1-3-20-14(19)15(4-5(2)16)8-9(15)11-7-6(10(8)21-11)12(17)22-13(7)18/h6-11H,3-4H2,1-2H3/t6-,7+,8+,9-,10-,11+,15?
InChIKeyFWEDQLIEEUODPI-KKNUQJPVSA-N
MW308.29 g/mol
LogP-0.14
Rot. Bonds4

About ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate

ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate (PubChem CID 11529644) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate
PubChem CID11529644
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Nameethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)[C@@H]2[C@@H]3O[C@@H]([C@H]4C(=O)OC(=O)[C@@H]34)[C@@H]21
InChIInChI=1S/C15H16O7/c1-3-20-14(19)15(4-5(2)16)8-9(15)11-7-6(10(8)21-11)12(17)22-13(7)18/h6-11H,3-4H2,1-2H3/t6-,7+,8+,9-,10-,11+,15?
InChIKeyFWEDQLIEEUODPI-KKNUQJPVSA-N
XLogP-0.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate?
The IUPAC name of ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate (CID 11529644) is ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate?
The canonical SMILES for ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate is CCOC(=O)C1(CC(C)=O)[C@@H]2[C@@H]3O[C@@H]([C@H]4C(=O)OC(=O)[C@@H]34)[C@@H]21.
What is the InChIKey of ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate?
The InChIKey is FWEDQLIEEUODPI-KKNUQJPVSA-N. The full InChI is InChI=1S/C15H16O7/c1-3-20-14(19)15(4-5(2)16)8-9(15)11-7-6(10(8)21-11)12(17)22-13(7)18/h6-11H,3-4H2,1-2H3/t6-,7+,8+,9-,10-,11+,15?.
What are the key properties of ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate?
ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate has a molecular weight of 308.29 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6S,7R,8S,10R)-3,5-dioxo-9-(2-oxopropyl)-4,11-dioxatetracyclo[5.3.1.02,6.08,10]undecane-9-carboxylate is sourced from PubChem (CID 11529644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).