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

C40H58O10 — CID 20596283

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

5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20596283) has the molecular formula C40H58O10 and a molecular weight of 698.89 g/mol. Its IUPAC name is 5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 20596283
• Molecular Formula: C40H58O10
• Molecular Weight: 698.89 g/mol
• Exact Mass: 698.40
• IUPAC Name: 5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C(CC2C(CC3C(=O)OC(=O)C3CC3C(C)C4CC(C(=O)OC(C)(C)C)C3C4)C3CC(C(=O)OCCCO)C2C3)C2CC(C(=O)O)C1C2
• InChI: InChI=1S/C40H58O10/c1-18-20-9-27(32(10-20)39(47)50-40(3,4)5)25(18)16-33-34(38(46)49-37(33)45)17-26-22-12-28(31(14-22)36(44)48-8-6-7-41)29(26)15-23-19(2)24-11-21(23)13-30(24)35(42)43/h18-34,41H,6-17H2,1-5H3,(H,42,43)
• InChIKey: NGBAXUQNFDGTMI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.89
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 20596283) is 5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

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

The canonical SMILES for 5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(CC2C(CC3C(=O)OC(=O)C3CC3C(C)C4CC(C(=O)OC(C)(C)C)C3C4)C3CC(C(=O)OCCCO)C2C3)C2CC(C(=O)O)C1C2.

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

The InChIKey is NGBAXUQNFDGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O10/c1-18-20-9-27(32(10-20)39(47)50-40(3,4)5)25(18)16-33-34(38(46)49-37(33)45)17-26-22-12-28(31(14-22)36(44)48-8-6-7-41)29(26)15-23-19(2)24-11-21(23)13-30(24)35(42)43/h18-34,41H,6-17H2,1-5H3,(H,42,43).

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

5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 698.89 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(3-hydroxypropoxycarbonyl)-3-[[4-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20596283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).