diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C12H18O5 — CID 12914736

IUPACdiethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H18O5/c1-3-15-11(13)9-7-5-6-8(17-7)10(9)12(14)16-4-2/h7-10H,3-6H2,1-2H3/t7-,8+,9-,10+
InChIKeyXMTANUFQUTUZGE-YNFQOJQRSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds4

About diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 12914736) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID12914736
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H18O5/c1-3-15-11(13)9-7-5-6-8(17-7)10(9)12(14)16-4-2/h7-10H,3-6H2,1-2H3/t7-,8+,9-,10+
InChIKeyXMTANUFQUTUZGE-YNFQOJQRSA-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

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 12914736) is diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2CC[C@@H]1O2.
What is the InChIKey of diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XMTANUFQUTUZGE-YNFQOJQRSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-15-11(13)9-7-5-6-8(17-7)10(9)12(14)16-4-2/h7-10H,3-6H2,1-2H3/t7-,8+,9-,10+.
What are the key properties of diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-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,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 12914736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).