methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate

C25H36O7 — CID 22982296

IUPACmethyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate
SMILESCOC(=O)C(C)(CCC1(C)CCOC1=O)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C25H36O7/c1-12-13(2)16-11-15(12)14(3)17(16)18-19(21(27)32-20(18)26)25(5,23(29)30-6)8-7-24(4)9-10-31-22(24)28/h12-19H,7-11H2,1-6H3
InChIKeyCAXLTZRGDXWKAJ-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.39
Rot. Bonds6

About methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate

methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate (PubChem CID 22982296) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate
PubChem CID22982296
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Namemethyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate
SMILESCOC(=O)C(C)(CCC1(C)CCOC1=O)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C25H36O7/c1-12-13(2)16-11-15(12)14(3)17(16)18-19(21(27)32-20(18)26)25(5,23(29)30-6)8-7-24(4)9-10-31-22(24)28/h12-19H,7-11H2,1-6H3
InChIKeyCAXLTZRGDXWKAJ-UHFFFAOYSA-N
XLogP3.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
The IUPAC name of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate (CID 22982296) is methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate.
What is the SMILES notation for methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
The canonical SMILES for methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate is COC(=O)C(C)(CCC1(C)CCOC1=O)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C.
What is the InChIKey of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
The InChIKey is CAXLTZRGDXWKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-12-13(2)16-11-15(12)14(3)17(16)18-19(21(27)32-20(18)26)25(5,23(29)30-6)8-7-24(4)9-10-31-22(24)28/h12-19H,7-11H2,1-6H3.
What are the key properties of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate has a molecular weight of 448.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate is sourced from PubChem (CID 22982296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).