dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate

C15H20O6 — CID 54686209

IUPACdimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2CC(=O)CC1C2(C)C
InChIInChI=1S/C15H20O6/c1-15(2)8-5-7(16)6-9(15)11(14(19)21-4)12(17)10(8)13(18)20-3/h8-10,17H,5-6H2,1-4H3
InChIKeyXEJQTYPNCMSCGP-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.40
Rot. Bonds2

About dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate

dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate (PubChem CID 54686209) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate
PubChem CID54686209
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2CC(=O)CC1C2(C)C
InChIInChI=1S/C15H20O6/c1-15(2)8-5-7(16)6-9(15)11(14(19)21-4)12(17)10(8)13(18)20-3/h8-10,17H,5-6H2,1-4H3
InChIKeyXEJQTYPNCMSCGP-UHFFFAOYSA-N
XLogP1.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate (CID 54686209) is dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate is COC(=O)C1=C(O)C(C(=O)OC)C2CC(=O)CC1C2(C)C.
What is the InChIKey of dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate?
The InChIKey is XEJQTYPNCMSCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-15(2)8-5-7(16)6-9(15)11(14(19)21-4)12(17)10(8)13(18)20-3/h8-10,17H,5-6H2,1-4H3.
What are the key properties of dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate?
dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-9,9-dimethyl-7-oxobicyclo[3.3.1]non-2-ene-2,4-dicarboxylate is sourced from PubChem (CID 54686209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).