6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C42H60O12 — CID 20596285

About 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20596285) has the molecular formula C42H60O12 and a molecular weight of 756.93 g/mol. Its IUPAC name is 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 20596285
• Molecular Formula: C42H60O12
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.41
• IUPAC Name: 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COC(=O)C1C2CC(C(CC3C(CC4C(=O)OC(=O)C4CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCCO)C3C4)C2C)C1C(=O)O
• InChI: InChI=1S/C42H60O12/c1-18-20-10-26(31(11-20)40(49)54-42(3,4)5)22(18)15-32-33(39(48)53-38(32)47)17-25-21-12-27(30(13-21)37(46)52-9-7-8-43)28(25)14-23-19(2)24-16-29(23)34(36(44)45)35(24)41(50)51-6/h18-35,43H,7-17H2,1-6H3,(H,44,45)
• InChIKey: GMHLIFFNYNWNOL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 20596285) is 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1C2CC(C(CC3C(CC4C(=O)OC(=O)C4CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCCO)C3C4)C2C)C1C(=O)O.

What is the InChIKey of 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is GMHLIFFNYNWNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O12/c1-18-20-10-26(31(11-20)40(49)54-42(3,4)5)22(18)15-32-33(39(48)53-38(32)47)17-25-21-12-27(30(13-21)37(46)52-9-7-8-43)28(25)14-23-19(2)24-16-29(23)34(36(44)45)35(24)41(50)51-6/h18-35,43H,7-17H2,1-6H3,(H,44,45).

What are the key properties of 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 756.93 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[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]-3-methoxycarbonyl-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20596285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).