diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate

C13H18O9 — CID 156726382

IUPACdiethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
SMILESCCOC(=O)C1OCC2OC3OC(C(=O)OCC)OC3C2O1
InChIInChI=1S/C13H18O9/c1-3-16-9(14)12-18-5-6-7(20-12)8-11(19-6)22-13(21-8)10(15)17-4-2/h6-8,11-13H,3-5H2,1-2H3
InChIKeyMVNRGOLVJFIEED-UHFFFAOYSA-N
MW318.28 g/mol
LogP-0.68
Rot. Bonds4

About diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate

diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate (PubChem CID 156726382) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
PubChem CID156726382
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Namediethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
SMILESCCOC(=O)C1OCC2OC3OC(C(=O)OCC)OC3C2O1
InChIInChI=1S/C13H18O9/c1-3-16-9(14)12-18-5-6-7(20-12)8-11(19-6)22-13(21-8)10(15)17-4-2/h6-8,11-13H,3-5H2,1-2H3
InChIKeyMVNRGOLVJFIEED-UHFFFAOYSA-N
XLogP-0.68
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate with MolForge

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Related Compounds

4,11-diethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 176842545
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
ethyl 5-methyloxolane-3-carboxylate
CID 114826154
ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520
ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 23240878
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl 3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole-2-carboxylate
CID 167716905

Frequently Asked Questions

What is the IUPAC name of diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
The IUPAC name of diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate (CID 156726382) is diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate.
What is the SMILES notation for diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
The canonical SMILES for diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate is CCOC(=O)C1OCC2OC3OC(C(=O)OCC)OC3C2O1.
What is the InChIKey of diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
The InChIKey is MVNRGOLVJFIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O9/c1-3-16-9(14)12-18-5-6-7(20-12)8-11(19-6)22-13(21-8)10(15)17-4-2/h6-8,11-13H,3-5H2,1-2H3.
What are the key properties of diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate has a molecular weight of 318.28 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate is sourced from PubChem (CID 156726382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).