(1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione

C12H14O4 — CID 44543507

IUPAC(1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione
SMILESCC1(C)OC(=O)C2(C[C@@H]3C=C[C@H]2C3)C(=O)O1
InChIInChI=1S/C12H14O4/c1-11(2)15-9(13)12(10(14)16-11)6-7-3-4-8(12)5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyGPSZDYWTKQFACJ-SFYZADRCSA-N
MW222.24 g/mol
LogP1.40
Rot. Bonds

About (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione

(1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione (PubChem CID 44543507) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione.

Molecular Properties

Compound Name(1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione
PubChem CID44543507
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione
SMILESCC1(C)OC(=O)C2(C[C@@H]3C=C[C@H]2C3)C(=O)O1
InChIInChI=1S/C12H14O4/c1-11(2)15-9(13)12(10(14)16-11)6-7-3-4-8(12)5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyGPSZDYWTKQFACJ-SFYZADRCSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione with MolForge

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Related Compounds

4-Ethenyl-8,8-dimethyl-7,9-dioxaspiro[4.5]decane-6,10-dione
CID 68195271
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
9,9,12-Trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione
CID 68723030
CID 101809775
CID 101809775
(3aS,7aS)-2',2',7a-trimethyl-7-methylidenespiro[1,3,3a,6-tetrahydroindene-2,5'-1,3-dioxane]-4',6'-dione
CID 101916612
7,7-Dimethylbicyclo[2,2,1]-2-heptene-5,5-dicarboxylic acid
CID 129806710
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768
Spiro-2'(bicyclo[2.2.1]hept-5-ene)-5-(1,3-dioxan-4-one), 2-t-butyl-6-methyl-, (2R,6R)-
CID 548809
2-Butyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548506
2-(2-Ethoxyethyl) 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548509
Methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12815079

Frequently Asked Questions

What is the IUPAC name of (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione?
The IUPAC name of (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione (CID 44543507) is (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione.
What is the SMILES notation for (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione?
The canonical SMILES for (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione is CC1(C)OC(=O)C2(C[C@@H]3C=C[C@H]2C3)C(=O)O1.
What is the InChIKey of (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione?
The InChIKey is GPSZDYWTKQFACJ-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14O4/c1-11(2)15-9(13)12(10(14)16-11)6-7-3-4-8(12)5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione?
(1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione has a molecular weight of 222.24 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4,6-dione is sourced from PubChem (CID 44543507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).