2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C24H36O7 — CID 18716723

IUPAC2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(CC(CC1C(=O)OC(=O)C1C1C2CCC(CC2)C1C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H36O7/c1-12(20(25)26)10-16(21(27)31-24(3,4)5)11-17-19(23(29)30-22(17)28)18-13(2)14-6-8-15(18)9-7-14/h12-19H,6-11H2,1-5H3,(H,25,26)
InChIKeyROMOIEJUMLHTOD-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.83
Rot. Bonds7

About 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 18716723) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID18716723
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(CC(CC1C(=O)OC(=O)C1C1C2CCC(CC2)C1C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H36O7/c1-12(20(25)26)10-16(21(27)31-24(3,4)5)11-17-19(23(29)30-22(17)28)18-13(2)14-6-8-15(18)9-7-14/h12-19H,6-11H2,1-5H3,(H,25,26)
InChIKeyROMOIEJUMLHTOD-UHFFFAOYSA-N
XLogP3.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 18716723) is 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(CC(CC1C(=O)OC(=O)C1C1C2CCC(CC2)C1C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is ROMOIEJUMLHTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O7/c1-12(20(25)26)10-16(21(27)31-24(3,4)5)11-17-19(23(29)30-22(17)28)18-13(2)14-6-8-15(18)9-7-14/h12-19H,6-11H2,1-5H3,(H,25,26).
What are the key properties of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 436.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 18716723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).