dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

C15H20O6 — CID 92543360

IUPACdimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)C[C@@](C)(C[C@@H](C(=O)OC)C2=O)C1=O
InChIInChI=1S/C15H20O6/c1-14-5-8(12(18)20-3)11(17)15(2,7-14)6-9(10(14)16)13(19)21-4/h8-9H,5-7H2,1-4H3/t8-,9+,14-,15-/m1/s1
InChIKeyJVFSSAWZIPKBLE-WUEYEGCSSA-N
MW296.32 g/mol
LogP0.91
Rot. Bonds2

About dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate (PubChem CID 92543360) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
PubChem CID92543360
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)C[C@@](C)(C[C@@H](C(=O)OC)C2=O)C1=O
InChIInChI=1S/C15H20O6/c1-14-5-8(12(18)20-3)11(17)15(2,7-14)6-9(10(14)16)13(19)21-4/h8-9H,5-7H2,1-4H3/t8-,9+,14-,15-/m1/s1
InChIKeyJVFSSAWZIPKBLE-WUEYEGCSSA-N
XLogP0.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.91
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,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate (CID 92543360) is dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate is COC(=O)[C@H]1C[C@]2(C)C[C@@](C)(C[C@@H](C(=O)OC)C2=O)C1=O.
What is the InChIKey of dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The InChIKey is JVFSSAWZIPKBLE-WUEYEGCSSA-N. The full InChI is InChI=1S/C15H20O6/c1-14-5-8(12(18)20-3)11(17)15(2,7-14)6-9(10(14)16)13(19)21-4/h8-9H,5-7H2,1-4H3/t8-,9+,14-,15-/m1/s1.
What are the key properties of dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate is sourced from PubChem (CID 92543360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).