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

C46H56O18 — CID 21354955

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

5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 21354955) has the molecular formula C46H56O18 and a molecular weight of 896.94 g/mol. Its IUPAC name is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 21354955
• Molecular Formula: C46H56O18
• Molecular Weight: 896.94 g/mol
• Exact Mass: 896.35
• IUPAC Name: 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C)C2C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(=O)OC(=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
• InChI: InChI=1S/C46H56O18/c1-14-16-9-18(21(10-16)39(52)64-46(3,4)5)24(14)32-33(43(56)62-42(32)55)26-17-11-19(20(12-17)38(51)60-8-7-47)27(26)34-35(45(58)63-44(34)57)29-23-13-22(30(36(48)49)31(23)40(53)59-6)28(29)25-15(2)37(50)61-41(25)54/h14-35,47H,7-13H2,1-6H3,(H,48,49)
• InChIKey: HCHAIZQVSSYQGD-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 266.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.94
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 21354955) is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.

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

The canonical SMILES for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C)C2C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(=O)OC(=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2.

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

The InChIKey is HCHAIZQVSSYQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O18/c1-14-16-9-18(21(10-16)39(52)64-46(3,4)5)24(14)32-33(43(56)62-42(32)55)26-17-11-19(20(12-17)38(51)60-8-7-47)27(26)34-35(45(58)63-44(34)57)29-23-13-22(30(36(48)49)31(23)40(53)59-6)28(29)25-15(2)37(50)61-41(25)54/h14-35,47H,7-13H2,1-6H3,(H,48,49).

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

5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 896.94 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 21354955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).