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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Related Compounds

1,5,5-Trimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 284585
1,4-Diacetoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 536108
Methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 132551545
Dimethyl 7-hydroxy-1,4a-dimethyl-8-oxo-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1,6-dicarboxylate
CID 288356
methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate
CID 10423167
3-Formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
CID 88858690
3,5-Dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid
CID 139936636
ethyl 6-acetyl-4a-hydroxy-8a-methyl-3-oxo-2,4,5,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 273529
1,4-Diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 3528234
(2R,3R)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 7308324
(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 7308326
(2S,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 7308328

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).