2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C36H54O10 — CID 20736156

About 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20736156) has the molecular formula C36H54O10 and a molecular weight of 646.82 g/mol. Its IUPAC name is 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 20736156
• Molecular Formula: C36H54O10
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.37
• IUPAC Name: 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1CC(C)(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H54O10/c1-17-25(32(41)44-29(17)38)27-19-13-21(23(15-19)31(40)45-34(2,3)4)28(27)26-18-12-20(22(14-18)30(39)43-11-10-37)24(26)16-36(8,9)33(42)46-35(5,6)7/h17-28,37H,10-16H2,1-9H3
• InChIKey: DDHVJVSUGBXVBN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 20736156) is 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1CC(C)(C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is DDHVJVSUGBXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O10/c1-17-25(32(41)44-29(17)38)27-19-13-21(23(15-19)31(40)45-34(2,3)4)28(27)26-18-12-20(22(14-18)30(39)43-11-10-37)24(26)16-36(8,9)33(42)46-35(5,6)7/h17-28,37H,10-16H2,1-9H3.

What are the key properties of 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 646.82 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20736156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).