5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C25H34O9 — CID 20707341

IUPAC5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCOC(OC)C1CC2CC1C(C1C(C)C3CC1C(C(=O)O)C3C(=O)O)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C25H34O9/c1-8-11-7-14(20(22(28)29)19(11)21(26)27)15(8)18-12-5-10(6-13(12)25(32-3)33-4)17(18)16-9(2)23(30)34-24(16)31/h8-20,25H,5-7H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyMRGFSGRHFDJJJB-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.13
Rot. Bonds7

About 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 20707341) has the molecular formula C25H34O9 and a molecular weight of 478.54 g/mol. Its IUPAC name is 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID20707341
Molecular FormulaC25H34O9
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCOC(OC)C1CC2CC1C(C1C(C)C3CC1C(C(=O)O)C3C(=O)O)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C25H34O9/c1-8-11-7-14(20(22(28)29)19(11)21(26)27)15(8)18-12-5-10(6-13(12)25(32-3)33-4)17(18)16-9(2)23(30)34-24(16)31/h8-20,25H,5-7H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyMRGFSGRHFDJJJB-UHFFFAOYSA-N
XLogP2.13
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 20707341) is 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is COC(OC)C1CC2CC1C(C1C(C)C3CC1C(C(=O)O)C3C(=O)O)C2C1C(=O)OC(=O)C1C.
What is the InChIKey of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is MRGFSGRHFDJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O9/c1-8-11-7-14(20(22(28)29)19(11)21(26)27)15(8)18-12-5-10(6-13(12)25(32-3)33-4)17(18)16-9(2)23(30)34-24(16)31/h8-20,25H,5-7H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 478.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 20707341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).