5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C28H40O8 — CID 21343814

About 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 21343814) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 21343814
• Molecular Formula: C28H40O8
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.27
• IUPAC Name: 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(COCCC3OCCCO3)C(C2)C1C1C2CC(C(=O)O)C(C2)C1C
• InChI: InChI=1S/C28H40O8/c1-13-18-9-16(11-20(18)26(29)30)22(13)25-19-10-15(24(25)23-14(2)27(31)36-28(23)32)8-17(19)12-33-7-4-21-34-5-3-6-35-21/h13-25H,3-12H2,1-2H3,(H,29,30)
• InChIKey: WZDHZHUDBGDUTL-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 21343814) is 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(COCCC3OCCCO3)C(C2)C1C1C2CC(C(=O)O)C(C2)C1C.

What is the InChIKey of 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is WZDHZHUDBGDUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-13-18-9-16(11-20(18)26(29)30)22(13)25-19-10-15(24(25)23-14(2)27(31)36-28(23)32)8-17(19)12-33-7-4-21-34-5-3-6-35-21/h13-25H,3-12H2,1-2H3,(H,29,30).

What are the key properties of 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 504.62 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(1,3-dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 21343814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).