ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate

C11H14O5 — CID 121224625

IUPACethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate
SMILESCCOC(=O)C1(O)CCC2(CC2)C(=O)C1=O
InChIInChI=1S/C11H14O5/c1-2-16-9(14)11(15)6-5-10(3-4-10)7(12)8(11)13/h15H,2-6H2,1H3
InChIKeyDELYMCFEUAKTBX-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.01
Rot. Bonds2

About ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate

ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate (PubChem CID 121224625) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate
PubChem CID121224625
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate
SMILESCCOC(=O)C1(O)CCC2(CC2)C(=O)C1=O
InChIInChI=1S/C11H14O5/c1-2-16-9(14)11(15)6-5-10(3-4-10)7(12)8(11)13/h15H,2-6H2,1H3
InChIKeyDELYMCFEUAKTBX-UHFFFAOYSA-N
XLogP-0.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate?
The IUPAC name of ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate (CID 121224625) is ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate is CCOC(=O)C1(O)CCC2(CC2)C(=O)C1=O.
What is the InChIKey of ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate?
The InChIKey is DELYMCFEUAKTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-16-9(14)11(15)6-5-10(3-4-10)7(12)8(11)13/h15H,2-6H2,1H3.
What are the key properties of ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate?
ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate has a molecular weight of 226.23 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 121224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).