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

C14H20O5 — CID 11097540

IUPACdiethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OCC)[C@@]3(C)O[C@@]21C
InChIInChI=1S/C14H20O5/c1-5-17-11(15)9-7-8-10(12(16)18-6-2)14(8,4)19-13(7,9)3/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+,13-,14-/m0/s1
InChIKeyOCTDEOQLSFTBJI-STBHKTOQSA-N
MW268.31 g/mol
LogP1.15
Rot. Bonds4

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

diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate (PubChem CID 11097540) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
PubChem CID11097540
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OCC)[C@@]3(C)O[C@@]21C
InChIInChI=1S/C14H20O5/c1-5-17-11(15)9-7-8-10(12(16)18-6-2)14(8,4)19-13(7,9)3/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+,13-,14-/m0/s1
InChIKeyOCTDEOQLSFTBJI-STBHKTOQSA-N
XLogP1.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
CID 2836319
Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
CID 135068965
Ethyl spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclopentane]-6-carboxylate
CID 141738915
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
diethyl (3R,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
CID 752046
diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
CID 1375876
Ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
CID 3873014

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
The IUPAC name of diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate (CID 11097540) is diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate is CCOC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OCC)[C@@]3(C)O[C@@]21C.
What is the InChIKey of diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
The InChIKey is OCTDEOQLSFTBJI-STBHKTOQSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-17-11(15)9-7-8-10(12(16)18-6-2)14(8,4)19-13(7,9)3/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+,13-,14-/m0/s1.
What are the key properties of diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate?
diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,3S,4S,6S,7S)-4,6-dimethyl-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate is sourced from PubChem (CID 11097540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).