diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate

C16H22O8 — CID 11473324

IUPACdiethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]2C(=C[C@H]1C(=O)OCC)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H22O8/c1-5-19-13(17)8-7-9-11(22-10(8)14(18)20-6-2)12-15(21-9)24-16(3,4)23-12/h7-8,10-12,15H,5-6H2,1-4H3/t8-,10+,11-,12-,15-/m1/s1
InChIKeyNZRUZQGKGJZSPG-UGEBGDRKSA-N
MW342.34 g/mol
LogP0.89
Rot. Bonds4

About diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate

diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate (PubChem CID 11473324) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate
PubChem CID11473324
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namediethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]2C(=C[C@H]1C(=O)OCC)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H22O8/c1-5-19-13(17)8-7-9-11(22-10(8)14(18)20-6-2)12-15(21-9)24-16(3,4)23-12/h7-8,10-12,15H,5-6H2,1-4H3/t8-,10+,11-,12-,15-/m1/s1
InChIKeyNZRUZQGKGJZSPG-UGEBGDRKSA-N
XLogP0.89
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate?
The IUPAC name of diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate (CID 11473324) is diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate is CCOC(=O)[C@H]1O[C@@H]2C(=C[C@H]1C(=O)OCC)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate?
The InChIKey is NZRUZQGKGJZSPG-UGEBGDRKSA-N. The full InChI is InChI=1S/C16H22O8/c1-5-19-13(17)8-7-9-11(22-10(8)14(18)20-6-2)12-15(21-9)24-16(3,4)23-12/h7-8,10-12,15H,5-6H2,1-4H3/t8-,10+,11-,12-,15-/m1/s1.
What are the key properties of diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate?
diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate has a molecular weight of 342.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate is sourced from PubChem (CID 11473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).