diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate

C12H16O5 — CID 135068965

IUPACdiethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
SMILESCCOC(=O)C1[C@H]2[C@H]3[C@@H](O[C@@H]12)[C@@H]3C(=O)OCC
InChIInChI=1S/C12H16O5/c1-3-15-11(13)7-5-6-8(12(14)16-4-2)10(6)17-9(5)7/h5-10H,3-4H2,1-2H3/t5-,6-,7-,8?,9-,10-/m1/s1
InChIKeyCNAVNBAVRJMKQY-LNJKWQBGSA-N
MW240.25 g/mol
LogP0.37
Rot. Bonds4

About diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate

diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate (PubChem CID 135068965) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
PubChem CID135068965
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namediethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
SMILESCCOC(=O)C1[C@H]2[C@H]3[C@@H](O[C@@H]12)[C@@H]3C(=O)OCC
InChIInChI=1S/C12H16O5/c1-3-15-11(13)7-5-6-8(12(14)16-4-2)10(6)17-9(5)7/h5-10H,3-4H2,1-2H3/t5-,6-,7-,8?,9-,10-/m1/s1
InChIKeyCNAVNBAVRJMKQY-LNJKWQBGSA-N
XLogP0.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate with MolForge

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Related Compounds

Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
1,1-Cyclopropanedicarboxylic acid,-2-(2-furyltetrahydro) diethyl ester
CID 558349
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
CID 157053037
1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
CID 157053040
3-methoxybutanoic acid;(2S)-4-methoxy-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid;(2S)-4-methoxy-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid
CID 157752176
ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
CID 750074
ethyl (4R,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
CID 750075
ethyl (4S,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
CID 750078
ethyl (4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
CID 750079
Ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
CID 3873014
diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
CID 11097540
ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 51688927

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
The IUPAC name of diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate (CID 135068965) is diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate is CCOC(=O)C1[C@H]2[C@H]3[C@@H](O[C@@H]12)[C@@H]3C(=O)OCC.
What is the InChIKey of diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
The InChIKey is CNAVNBAVRJMKQY-LNJKWQBGSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-15-11(13)7-5-6-8(12(14)16-4-2)10(6)17-9(5)7/h5-10H,3-4H2,1-2H3/t5-,6-,7-,8?,9-,10-/m1/s1.
What are the key properties of diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate is sourced from PubChem (CID 135068965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).