trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate

C14H20O6 — CID 915119

IUPACtrimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C(=O)OC)(CC2)[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O6/c1-18-11(15)9-8-4-6-14(7-5-8,13(17)20-3)10(9)12(16)19-2/h8-10H,4-7H2,1-3H3/t8?,9-,10+,14?/m1/s1
InChIKeyMDPKZRDUBKFHIH-HDCINBLHSA-N
MW284.31 g/mol
LogP0.93
Rot. Bonds3

About trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate

trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate (PubChem CID 915119) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate
PubChem CID915119
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametrimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C(=O)OC)(CC2)[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O6/c1-18-11(15)9-8-4-6-14(7-5-8,13(17)20-3)10(9)12(16)19-2/h8-10H,4-7H2,1-3H3/t8?,9-,10+,14?/m1/s1
InChIKeyMDPKZRDUBKFHIH-HDCINBLHSA-N
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate
CID 1398059
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 130985038
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
CID 11414013
dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11876864
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878
dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 547691
methyl 4-aminobicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 164662398
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate (CID 915119) is trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate is COC(=O)[C@@H]1C2CCC(C(=O)OC)(CC2)[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate?
The InChIKey is MDPKZRDUBKFHIH-HDCINBLHSA-N. The full InChI is InChI=1S/C14H20O6/c1-18-11(15)9-8-4-6-14(7-5-8,13(17)20-3)10(9)12(16)19-2/h8-10H,4-7H2,1-3H3/t8?,9-,10+,14?/m1/s1.
What are the key properties of trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate?
trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate is sourced from PubChem (CID 915119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).