2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate

C36H54O11 — CID 20818177

About 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate

2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20818177) has the molecular formula C36H54O11 and a molecular weight of 662.82 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 20818177
• Molecular Formula: C36H54O11
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.37
• IUPAC Name: 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1COCCOCCOCC1C1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(=O)OC(=O)C1C
• InChI: InChI=1S/C36H54O11/c1-18-16-43-10-8-42-9-11-44-17-26(18)30-22-12-21(14-24(22)33(39)45-7-6-37)29(30)31-23-13-20(15-25(23)34(40)47-36(3,4)5)28(31)27-19(2)32(38)46-35(27)41/h18-31,37H,6-17H2,1-5H3
• InChIKey: SJPXWGKFQHIWDS-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	3.29
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 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20818177) is 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate is CC1COCCOCCOCC1C1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(=O)OC(=O)C1C.

What is the InChIKey of 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is SJPXWGKFQHIWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O11/c1-18-16-43-10-8-42-9-11-44-17-26(18)30-22-12-21(14-24(22)33(39)45-7-6-37)29(30)31-23-13-20(15-25(23)34(40)47-36(3,4)5)28(31)27-19(2)32(38)46-35(27)41/h18-31,37H,6-17H2,1-5H3.

What are the key properties of 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate?

2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 662.82 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(10-methyl-1,4,7-trioxacycloundec-9-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20818177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).