2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine

C7H7NO6 — CID 158946932

IUPAC2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine
SMILESCCN.O=C1OC(=O)C12C(=O)OC2=O
InChIInChI=1S/C5O6.C2H7N/c6-1-5(2(7)10-1)3(8)11-4(5)9;1-2-3/h;2-3H2,1H3
InChIKeyJKXZILKBHNUVFD-UHFFFAOYSA-N
MW201.13 g/mol
LogP-1.90
Rot. Bonds

About 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine

2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine (PubChem CID 158946932) has the molecular formula C7H7NO6 and a molecular weight of 201.13 g/mol. Its IUPAC name is 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine.

Molecular Properties

Compound Name2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine
PubChem CID158946932
Molecular FormulaC7H7NO6
Molecular Weight201.13 g/mol
Exact Mass201.03
IUPAC Name2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine
SMILESCCN.O=C1OC(=O)C12C(=O)OC2=O
InChIInChI=1S/C5O6.C2H7N/c6-1-5(2(7)10-1)3(8)11-4(5)9;1-2-3/h;2-3H2,1H3
InChIKeyJKXZILKBHNUVFD-UHFFFAOYSA-N
XLogP-1.90
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-fluorooxetane-2,4-dione
CID 174939367
bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone
CID 160876005
3,4,4-tris[(Z)-prop-1-enyl]-3-[(E)-prop-1-enyl]oxolane-2,5-dione
CID 98570979
3,3,4,4-tetrakis[(E)-prop-1-enyl]oxolane-2,5-dione
CID 6288603
ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
CID 142877166
ethanamine;dihydrofluoride
CID 173025850
ethanamine;ethane
CID 22406574
ethanamine;dihydrochloride
CID 173015801
ethanamine;tetrahydrochloride
CID 175906401
ethanamine;yttrium
CID 158796558
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
2-benzofuran-1,3-dione;ethanamine;trifluoroborane
CID 159616392

Frequently Asked Questions

What is the IUPAC name of 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine?
The IUPAC name of 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine (CID 158946932) is 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine.
What is the SMILES notation for 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine?
The canonical SMILES for 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine is CCN.O=C1OC(=O)C12C(=O)OC2=O.
What is the InChIKey of 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine?
The InChIKey is JKXZILKBHNUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5O6.C2H7N/c6-1-5(2(7)10-1)3(8)11-4(5)9;1-2-3/h;2-3H2,1H3.
What are the key properties of 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine?
2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine has a molecular weight of 201.13 g/mol, XLogP of -1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone;ethanamine is sourced from PubChem (CID 158946932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).