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

C25H32O10 — CID 18716744

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

5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 18716744) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• PubChem CID: 18716744
• Molecular Formula: C25H32O10
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.20
• IUPAC Name: 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)O)C1C1C2CC(C(=O)OCCO)C(C2)C1C
• InChI: InChI=1S/C25H32O10/c1-8-11-5-10(6-12(11)24(32)34-4-3-26)15(8)17-13-7-14(20(22(29)30)19(13)21(27)28)18(17)16-9(2)23(31)35-25(16)33/h8-20,26H,3-7H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: MXMSBWLIZZMSGA-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 164.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
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 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The IUPAC name of 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 18716744) is 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The canonical SMILES for 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)O)C1C1C2CC(C(=O)OCCO)C(C2)C1C.

What is the InChIKey of 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The InChIKey is MXMSBWLIZZMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O10/c1-8-11-5-10(6-12(11)24(32)34-4-3-26)15(8)17-13-7-14(20(22(29)30)19(13)21(27)28)18(17)16-9(2)23(31)35-25(16)33/h8-20,26H,3-7H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 492.52 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 18716744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).