dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate

C14H20O6 — CID 580725

IUPACdimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)C1C2C(=O)CC(O)(CC2(C)C)C1C(=O)OC
InChIInChI=1S/C14H20O6/c1-13(2)6-14(18)5-7(15)9(13)8(11(16)19-3)10(14)12(17)20-4/h8-10,18H,5-6H2,1-4H3
InChIKeyDMSBSSFTHZECIC-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.31
Rot. Bonds2

About dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate

dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 580725) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID580725
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namedimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)C1C2C(=O)CC(O)(CC2(C)C)C1C(=O)OC
InChIInChI=1S/C14H20O6/c1-13(2)6-14(18)5-7(15)9(13)8(11(16)19-3)10(14)12(17)20-4/h8-10,18H,5-6H2,1-4H3
InChIKeyDMSBSSFTHZECIC-UHFFFAOYSA-N
XLogP0.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate (CID 580725) is dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate is COC(=O)C1C2C(=O)CC(O)(CC2(C)C)C1C(=O)OC.
What is the InChIKey of dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is DMSBSSFTHZECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-13(2)6-14(18)5-7(15)9(13)8(11(16)19-3)10(14)12(17)20-4/h8-10,18H,5-6H2,1-4H3.
What are the key properties of dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-hydroxy-5,5-dimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 580725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).