methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

C15H20O4 — CID 135041940

IUPACmethyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C=CC1C(=O)[C@]2(C)CC(C)=O
InChIInChI=1S/C15H20O4/c1-9(16)7-14(2)10-5-6-11(12(14)17)15(3,8-10)13(18)19-4/h5-6,10-11H,7-8H2,1-4H3/t10?,11?,14-,15+/m1/s1
InChIKeyXNLDKCPBCVJHBT-FBDPFYNOSA-N
MW264.32 g/mol
LogP1.93
Rot. Bonds3

About methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 135041940) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID135041940
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C=CC1C(=O)[C@]2(C)CC(C)=O
InChIInChI=1S/C15H20O4/c1-9(16)7-14(2)10-5-6-11(12(14)17)15(3,8-10)13(18)19-4/h5-6,10-11H,7-8H2,1-4H3/t10?,11?,14-,15+/m1/s1
InChIKeyXNLDKCPBCVJHBT-FBDPFYNOSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 135041940) is methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@]1(C)CC2C=CC1C(=O)[C@]2(C)CC(C)=O.
What is the InChIKey of methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is XNLDKCPBCVJHBT-FBDPFYNOSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(16)7-14(2)10-5-6-11(12(14)17)15(3,8-10)13(18)19-4/h5-6,10-11H,7-8H2,1-4H3/t10?,11?,14-,15+/m1/s1.
What are the key properties of methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 135041940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).