6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C42H58O12 — CID 20632535

About 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20632535) has the molecular formula C42H58O12 and a molecular weight of 754.91 g/mol. Its IUPAC name is 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 20632535
• Molecular Formula: C42H58O12
• Molecular Weight: 754.91 g/mol
• Exact Mass: 754.39
• IUPAC Name: 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C)OC1C2CC(C1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC(C(=O)O)C1C3)C1C(=O)OCC21
• InChI: InChI=1S/C42H58O12/c1-16(2)51-33-22-13-25(30-27(22)15-50-38(30)47)34(33)52-40(49)42(7,8)14-26-32(39(48)53-36(26)45)31-21-11-19(12-24(21)37(46)54-41(4,5)6)29(31)28-17(3)18-9-20(28)23(10-18)35(43)44/h16-34H,9-15H2,1-8H3,(H,43,44)
• InChIKey: KVTYWQJWSDYENH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.91
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 20632535) is 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)OC1C2CC(C1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC(C(=O)O)C1C3)C1C(=O)OCC21.

What is the InChIKey of 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is KVTYWQJWSDYENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O12/c1-16(2)51-33-22-13-25(30-27(22)15-50-38(30)47)34(33)52-40(49)42(7,8)14-26-32(39(48)53-36(26)45)31-21-11-19(12-24(21)37(46)54-41(4,5)6)29(31)28-17(3)18-9-20(28)23(10-18)35(43)44/h16-34H,9-15H2,1-8H3,(H,43,44).

What are the key properties of 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 754.91 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20632535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).