5-[5-(3-hydroxypropoxycarbonyl)-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

C26H34O10 — CID 18716745

About 5-[5-(3-hydroxypropoxycarbonyl)-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-(3-hydroxypropoxycarbonyl)-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 18716745) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 5-[5-(3-hydroxypropoxycarbonyl)-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-(3-hydroxypropoxycarbonyl)-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: 18716745
• Molecular Formula: C26H34O10
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.22
• IUPAC Name: 5-[5-(3-hydroxypropoxycarbonyl)-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)OCCCO)C(C2)C1C
• InChI: InChI=1S/C26H34O10/c1-9-12-6-11(7-13(12)25(33)35-5-3-4-27)16(9)18-14-8-15(21(23(30)31)20(14)22(28)29)19(18)17-10(2)24(32)36-26(17)34/h9-21,27H,3-8H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: XFVXZJSWRDDOBU-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 164.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[5-(3-hydroxypropoxycarbonyl)-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-(3-hydroxypropoxycarbonyl)-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 18716745) is 5-[5-(3-hydroxypropoxycarbonyl)-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-(3-hydroxypropoxycarbonyl)-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-(3-hydroxypropoxycarbonyl)-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)OCCCO)C(C2)C1C.

What is the InChIKey of 5-[5-(3-hydroxypropoxycarbonyl)-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 XFVXZJSWRDDOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O10/c1-9-12-6-11(7-13(12)25(33)35-5-3-4-27)16(9)18-14-8-15(21(23(30)31)20(14)22(28)29)19(18)17-10(2)24(32)36-26(17)34/h9-21,27H,3-8H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 5-[5-(3-hydroxypropoxycarbonyl)-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-(3-hydroxypropoxycarbonyl)-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 506.55 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3-hydroxypropoxycarbonyl)-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 18716745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).