dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate

C13H22O7 — CID 23562285

IUPACdimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)C(OC)C(OC)C1OC
InChIInChI=1S/C13H22O7/c1-16-9-7(12(14)19-4)6-8(13(15)20-5)10(17-2)11(9)18-3/h7-11H,6H2,1-5H3
InChIKeyWOBNYCQHYOAXMC-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.01
Rot. Bonds5

About dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate

dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate (PubChem CID 23562285) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate
PubChem CID23562285
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namedimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)C(OC)C(OC)C1OC
InChIInChI=1S/C13H22O7/c1-16-9-7(12(14)19-4)6-8(13(15)20-5)10(17-2)11(9)18-3/h7-11H,6H2,1-5H3
InChIKeyWOBNYCQHYOAXMC-UHFFFAOYSA-N
XLogP0.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate
CID 139189958
(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
CID 11404358
Trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 54462913
Fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate
CID 142637358
methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
CID 11024000
diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
CID 11187074
diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
CID 11234186
(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
CID 102409361
Methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate
CID 90475845
[3-[(3,5-Dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate
CID 18336278
4,6-Dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
CID 18668452
4,6-Dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
CID 18668454

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate (CID 23562285) is dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate is COC(=O)C1CC(C(=O)OC)C(OC)C(OC)C1OC.
What is the InChIKey of dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate?
The InChIKey is WOBNYCQHYOAXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-16-9-7(12(14)19-4)6-8(13(15)20-5)10(17-2)11(9)18-3/h7-11H,6H2,1-5H3.
What are the key properties of dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate?
dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate has a molecular weight of 290.31 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 23562285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).