dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate

C13H16O6 — CID 727231

IUPACdimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CCC(=O)[C@@](C(=O)OC)(CCC1=O)C2
InChIInChI=1S/C13H16O6/c1-18-10(16)12-5-3-9(15)13(7-12,11(17)19-2)6-4-8(12)14/h3-7H2,1-2H3/t12-,13+
InChIKeyXCLPHZFWUDYFQC-BETUJISGSA-N
MW268.26 g/mol
LogP0.42
Rot. Bonds2

About dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 727231) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID727231
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namedimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CCC(=O)[C@@](C(=O)OC)(CCC1=O)C2
InChIInChI=1S/C13H16O6/c1-18-10(16)12-5-3-9(15)13(7-12,11(17)19-2)6-4-8(12)14/h3-7H2,1-2H3/t12-,13+
InChIKeyXCLPHZFWUDYFQC-BETUJISGSA-N
XLogP0.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 727231) is dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)[C@]12CCC(=O)[C@@](C(=O)OC)(CCC1=O)C2.
What is the InChIKey of dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is XCLPHZFWUDYFQC-BETUJISGSA-N. The full InChI is InChI=1S/C13H16O6/c1-18-10(16)12-5-3-9(15)13(7-12,11(17)19-2)6-4-8(12)14/h3-7H2,1-2H3/t12-,13+.
What are the key properties of dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 727231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).