5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C46H58O14 — CID 20591023

About 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid

5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 20591023) has the molecular formula C46H58O14 and a molecular weight of 834.96 g/mol. Its IUPAC name is 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 20591023
• Molecular Formula: C46H58O14
• Molecular Weight: 834.96 g/mol
• Exact Mass: 834.38
• IUPAC Name: 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: COC(=O)C1C2CCC(C1C(=O)O)C(C1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC1C1C(=O)OC(=O)C31)C2C1C2CC(C(=O)O)C(C2)C1C
• InChI: InChI=1S/C46H58O14/c1-14-20-9-16(11-23(20)38(47)48)26(14)29-19-8-7-18(32(39(49)50)33(19)41(52)57-6)30(29)36-37(45(56)59-44(36)55)31-22-10-17(12-24(22)40(51)60-46(3,4)5)28(31)27-15(2)21-13-25(27)35-34(21)42(53)58-43(35)54/h14-37H,7-13H2,1-6H3,(H,47,48)(H,49,50)
• InChIKey: NHKRWXNGUKJSPL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 213.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.96
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 20591023) is 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid is COC(=O)C1C2CCC(C1C(=O)O)C(C1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC1C1C(=O)OC(=O)C31)C2C1C2CC(C(=O)O)C(C2)C1C.

What is the InChIKey of 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is NHKRWXNGUKJSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O14/c1-14-20-9-16(11-23(20)38(47)48)26(14)29-19-8-7-18(32(39(49)50)33(19)41(52)57-6)30(29)36-37(45(56)59-44(36)55)31-22-10-17(12-24(22)40(51)60-46(3,4)5)28(31)27-15(2)21-13-25(27)35-34(21)42(53)58-43(35)54/h14-37H,7-13H2,1-6H3,(H,47,48)(H,49,50).

What are the key properties of 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 834.96 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-carboxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyl-6-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 20591023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).