diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate

C12H18O5 — CID 102053932

IUPACdiethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CCO[C@H]21
InChIInChI=1S/C12H18O5/c1-3-15-10(13)12(11(14)16-4-2)7-8-5-6-17-9(8)12/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyOBLWZZHETZZNCJ-RKDXNWHRSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds4

About diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate

diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate (PubChem CID 102053932) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
PubChem CID102053932
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CCO[C@H]21
InChIInChI=1S/C12H18O5/c1-3-15-10(13)12(11(14)16-4-2)7-8-5-6-17-9(8)12/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyOBLWZZHETZZNCJ-RKDXNWHRSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.91
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 (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 10489517
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate
CID 102053958
diethyl 2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 102568908
diethyl (2R)-2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 99998367
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate
CID 46178121
ethyl 1-ethyl-4-hydroxycyclohexane-1-carboxylate
CID 58597127
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11746379

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
The IUPAC name of diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate (CID 102053932) is diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate.
What is the SMILES notation for diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
The canonical SMILES for diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2CCO[C@H]21.
What is the InChIKey of diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
The InChIKey is OBLWZZHETZZNCJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-15-10(13)12(11(14)16-4-2)7-8-5-6-17-9(8)12/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate is sourced from PubChem (CID 102053932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).