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

C25H36O7 — CID 22982295

IUPACmethyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESCOC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C25H36O7/c1-12-13(2)16-11-15(12)14(3)18(16)19-20(22(28)31-21(19)27)25(5,23(29)30-6)10-9-24(4)8-7-17(26)32-24/h12-16,18-20H,7-11H2,1-6H3
InChIKeyMALMKTALTNFJIS-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.53
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-(2-methyl-5-oxooxolan-2-yl)butanoate

methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(2-methyl-5-oxooxolan-2-yl)butanoate (PubChem CID 22982295) 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-(2-methyl-5-oxooxolan-2-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-(2-methyl-5-oxooxolan-2-yl)butanoate
PubChem CID22982295
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-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESCOC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C25H36O7/c1-12-13(2)16-11-15(12)14(3)18(16)19-20(22(28)31-21(19)27)25(5,23(29)30-6)10-9-24(4)8-7-17(26)32-24/h12-16,18-20H,7-11H2,1-6H3
InChIKeyMALMKTALTNFJIS-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-(2-methyl-5-oxooxolan-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetramethyl 1-methylbicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228082
Tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate
CID 20625875
Bis(methoxymethyl) 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675726
Dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20678190
Methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
CID 20680047
Methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20695919
(1-Methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 20758414
(1-Ethylcyclopentyl) 3,5-diethyl-8-methyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20771725
Bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771729
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771730
3,5-Diethyl-9-(1-ethylcyclopentyl)oxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 20771732
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-(10-methyl-1,4,7-trioxacycloundec-9-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818191

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-(2-methyl-5-oxooxolan-2-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-(2-methyl-5-oxooxolan-2-yl)butanoate (CID 22982295) is methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(2-methyl-5-oxooxolan-2-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-(2-methyl-5-oxooxolan-2-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-(2-methyl-5-oxooxolan-2-yl)butanoate is COC(=O)C(C)(CCC1(C)CCC(=O)O1)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-(2-methyl-5-oxooxolan-2-yl)butanoate?
The InChIKey is MALMKTALTNFJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-12-13(2)16-11-15(12)14(3)18(16)19-20(22(28)31-21(19)27)25(5,23(29)30-6)10-9-24(4)8-7-17(26)32-24/h12-16,18-20H,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-(2-methyl-5-oxooxolan-2-yl)butanoate?
methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-4-(2-methyl-5-oxooxolan-2-yl)butanoate has a molecular weight of 448.56 g/mol, XLogP of 3.53, 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-(2-methyl-5-oxooxolan-2-yl)butanoate is sourced from PubChem (CID 22982295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).