6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C25H36O9 — CID 23514786

About 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23514786) has the molecular formula C25H36O9 and a molecular weight of 480.55 g/mol. Its IUPAC name is 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 23514786
• Molecular Formula: C25H36O9
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.24
• IUPAC Name: 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COC1CCCC(COC(=O)C(C)(C)CC2C(=O)OC(=O)C2C2C(C)C3CC(C(=O)O)C2C3)O1
• InChI: InChI=1S/C25H36O9/c1-12-13-8-15(16(9-13)21(26)27)19(12)20-17(22(28)34-23(20)29)10-25(2,3)24(30)32-11-14-6-5-7-18(31-4)33-14/h12-20H,5-11H2,1-4H3,(H,26,27)
• InChIKey: GGEGHTJNFZQJHQ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 23514786) is 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is COC1CCCC(COC(=O)C(C)(C)CC2C(=O)OC(=O)C2C2C(C)C3CC(C(=O)O)C2C3)O1.

What is the InChIKey of 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is GGEGHTJNFZQJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O9/c1-12-13-8-15(16(9-13)21(26)27)19(12)20-17(22(28)34-23(20)29)10-25(2,3)24(30)32-11-14-6-5-7-18(31-4)33-14/h12-20H,5-11H2,1-4H3,(H,26,27).

What are the key properties of 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 480.55 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(6-methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23514786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).