diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate

C16H19NO6 — CID 11045464

IUPACdiethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CON=C2[C@H]1c1ccco1
InChIInChI=1S/C16H19NO6/c1-3-20-14(18)16(15(19)21-4-2)8-10-9-23-17-13(10)12(16)11-6-5-7-22-11/h5-7,10,12H,3-4,8-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyAVKKXGBYNGCOQT-CMPLNLGQSA-N
MW321.33 g/mol
LogP1.88
Rot. Bonds5

About diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate

diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate (PubChem CID 11045464) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
PubChem CID11045464
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namediethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CON=C2[C@H]1c1ccco1
InChIInChI=1S/C16H19NO6/c1-3-20-14(18)16(15(19)21-4-2)8-10-9-23-17-13(10)12(16)11-6-5-7-22-11/h5-7,10,12H,3-4,8-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyAVKKXGBYNGCOQT-CMPLNLGQSA-N
XLogP1.88
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The IUPAC name of diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate (CID 11045464) is diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2CON=C2[C@H]1c1ccco1.
What is the InChIKey of diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The InChIKey is AVKKXGBYNGCOQT-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-20-14(18)16(15(19)21-4-2)8-10-9-23-17-13(10)12(16)11-6-5-7-22-11/h5-7,10,12H,3-4,8-9H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate has a molecular weight of 321.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,6S)-6-(furan-2-yl)-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate is sourced from PubChem (CID 11045464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).