diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate

C11H16O5 — CID 10489517

IUPACdiethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C11H16O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-16-8(7)11/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyYFYIXLFGPIAPOP-SFYZADRCSA-N
MW228.24 g/mol
LogP0.52
Rot. Bonds4

About diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate

diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate (PubChem CID 10489517) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
PubChem CID10489517
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namediethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C11H16O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-16-8(7)11/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyYFYIXLFGPIAPOP-SFYZADRCSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 52921059
diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 102053932
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate
CID 114945907
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073
ethyl 2-(oxetan-2-ylmethylidene)butanoate
CID 66839897
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
CID 122224173
diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate
CID 163379847
ethyl (2R,4S)-4-aminooxane-2-carboxylate
CID 170901195

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
The IUPAC name of diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate (CID 10489517) is diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
The canonical SMILES for diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H]2CCO[C@@H]21.
What is the InChIKey of diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
The InChIKey is YFYIXLFGPIAPOP-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-16-8(7)11/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate is sourced from PubChem (CID 10489517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).