6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

C44H56O16 — CID 20764971

About 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20764971) has the molecular formula C44H56O16 and a molecular weight of 840.92 g/mol. Its IUPAC name is 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 20764971
• Molecular Formula: C44H56O16
• Molecular Weight: 840.92 g/mol
• Exact Mass: 840.36
• IUPAC Name: 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(C(=O)O)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C(CCO)OO)C(C2)C1C
• InChI: InChI=1S/C44H56O16/c1-14-19-8-16(9-20(19)25(60-55)6-7-45)26(14)32-34(42(53)57-40(32)51)31-22-11-18(13-24(22)38(49)59-44(3,4)5)29(31)33-35(43(54)58-41(33)52)30-21-10-17(12-23(21)36(46)47)28(30)27-15(2)37(48)56-39(27)50/h14-35,45,55H,6-13H2,1-5H3,(H,46,47)
• InChIKey: FFQBAEGECRVNEW-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 243.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.92
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 20764971) is 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(C(=O)O)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C(CCO)OO)C(C2)C1C.

What is the InChIKey of 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is FFQBAEGECRVNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O16/c1-14-19-8-16(9-20(19)25(60-55)6-7-45)26(14)32-34(42(53)57-40(32)51)31-22-11-18(13-24(22)38(49)59-44(3,4)5)29(31)33-35(43(54)58-41(33)52)30-21-10-17(12-23(21)36(46)47)28(30)27-15(2)37(48)56-39(27)50/h14-35,45,55H,6-13H2,1-5H3,(H,46,47).

What are the key properties of 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?

6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 840.92 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-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]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20764971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).