diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate

C12H14O7 — CID 169437924

IUPACdiethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
SMILESCCO[13C](=O)[13c]1[13c](O)[13cH][13c](O)[13c]([13C](=O)OCC)[13c]1O
InChIInChI=1S/C12H14O7/c1-3-18-11(16)8-6(13)5-7(14)9(10(8)15)12(17)19-4-2/h5,13-15H,3-4H2,1-2H3/i5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyQSCLDVJOTHIXFH-IUWCVXBVSA-N
MW278.18 g/mol
LogP1.16
Rot. Bonds4

About diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate

diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate (PubChem CID 169437924) has the molecular formula C12H14O7 and a molecular weight of 278.18 g/mol. Its IUPAC name is diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
PubChem CID169437924
Molecular FormulaC12H14O7
Molecular Weight278.18 g/mol
Exact Mass278.10
IUPAC Namediethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
SMILESCCO[13C](=O)[13c]1[13c](O)[13cH][13c](O)[13c]([13C](=O)OCC)[13c]1O
InChIInChI=1S/C12H14O7/c1-3-18-11(16)8-6(13)5-7(14)9(10(8)15)12(17)19-4-2/h5,13-15H,3-4H2,1-2H3/i5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyQSCLDVJOTHIXFH-IUWCVXBVSA-N
XLogP1.16
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
CID 71350381
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate
CID 134333241
ethyl 1,3-dihydroxy-6-methoxynaphthalene-2-carboxylate
CID 11425494
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 6-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 54738298
ethyl 2-chloro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 54731423
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
ethyl 2,4,6-triethylbenzoate
CID 12702183

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate?
The IUPAC name of diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate (CID 169437924) is diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate is CCO[13C](=O)[13c]1[13c](O)[13cH][13c](O)[13c]([13C](=O)OCC)[13c]1O.
What is the InChIKey of diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate?
The InChIKey is QSCLDVJOTHIXFH-IUWCVXBVSA-N. The full InChI is InChI=1S/C12H14O7/c1-3-18-11(16)8-6(13)5-7(14)9(10(8)15)12(17)19-4-2/h5,13-15H,3-4H2,1-2H3/i5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1.
What are the key properties of diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate?
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate has a molecular weight of 278.18 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate is sourced from PubChem (CID 169437924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).