3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C37H52O12 — CID 22084456

About 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 22084456) has the molecular formula C37H52O12 and a molecular weight of 688.81 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 22084456
• Molecular Formula: C37H52O12
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.35
• IUPAC Name: 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C2CCC(C2)C1C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2OC1C(C(=O)O)C2C(=O)OCCOCCO
• InChI: InChI=1S/C37H52O12/c1-15-17-6-7-18(12-17)22(15)26-27(36(44)48-35(26)43)25-20-13-19(14-21(20)33(41)49-37(3,4)5)24(25)23-16(2)30-29(28(32(39)40)31(23)47-30)34(42)46-11-10-45-9-8-38/h15-31,38H,6-14H2,1-5H3,(H,39,40)
• InChIKey: ZTDAGLIRDAJICS-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 22084456) is 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC1C2CCC(C2)C1C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2OC1C(C(=O)O)C2C(=O)OCCOCCO.

What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is ZTDAGLIRDAJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O12/c1-15-17-6-7-18(12-17)22(15)26-27(36(44)48-35(26)43)25-20-13-19(14-21(20)33(41)49-37(3,4)5)24(25)23-16(2)30-29(28(32(39)40)31(23)47-30)34(42)46-11-10-45-9-8-38/h15-31,38H,6-14H2,1-5H3,(H,39,40).

What are the key properties of 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 688.81 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-methyl-6-[3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 22084456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).