3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C102H162N2O34S — CID 161393028

About 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 161393028) has the molecular formula C102H162N2O34S and a molecular weight of 1992.46 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
• PubChem CID: 161393028
• Molecular Formula: C102H162N2O34S
• Molecular Weight: 1992.46 g/mol
• Exact Mass: 1991.07
• IUPAC Name: 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
• SMILES: CC1C(C)C2CC1C(C(=O)NCCO)C2C(=O)OC(C)(C)C.CC1C(C)C2CC1C(C(=O)OC1C(=O)OCC1(C)C)C2C(=O)OC(C)(C)C.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)NSOOC.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OCCO
• InChI: InChI=1S/C21H32O6.C18H26O7.C17H29NO4.C16H26O6.C15H25NO6S.C15H24O5/c1-10-11(2)13-8-12(10)14(15(13)18(23)27-20(3,4)5)17(22)26-16-19(24)25-9-21(16,6)7;1-4-22-8-24-17(20)15-12-6-13(10(3)9(12)2)16(15)18(21)25-11-5-14(19)23-7-11;1-9-10(2)12-8-11(9)13(15(20)18-6-7-19)14(12)16(21)22-17(3,4)5;1-4-20-8-22-16(19)14-12-7-11(9(2)10(12)3)13(14)15(18)21-6-5-17;1-5-20-7-21-15(18)13-11-6-10(8(2)9(11)3)12(13)14(17)16-23-22-19-4;1-5-19-7-20-15(17)13-11-6-10(8(2)9(11)3)12(13)14(16)18-4/h10-16H,8-9H2,1-7H3;9-13,15-16H,4-8H2,1-3H3;9-14,19H,6-8H2,1-5H3,(H,18,20);9-14,17H,4-8H2,1-3H3;8-13H,5-7H2,1-4H3,(H,16,17);8-13H,5-7H2,1-4H3
• InChIKey: VTFWZLJFDLIINU-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 469.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.46
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 161393028) is 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CC1C(C)C2CC1C(C(=O)NCCO)C2C(=O)OC(C)(C)C.CC1C(C)C2CC1C(C(=O)OC1C(=O)OCC1(C)C)C2C(=O)OC(C)(C)C.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)NSOOC.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1.CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OCCO.

What is the InChIKey of 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

The InChIKey is VTFWZLJFDLIINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6.C18H26O7.C17H29NO4.C16H26O6.C15H25NO6S.C15H24O5/c1-10-11(2)13-8-12(10)14(15(13)18(23)27-20(3,4)5)17(22)26-16-19(24)25-9-21(16,6)7;1-4-22-8-24-17(20)15-12-6-13(10(3)9(12)2)16(15)18(21)25-11-5-14(19)23-7-11;1-9-10(2)12-8-11(9)13(15(20)18-6-7-19)14(12)16(21)22-17(3,4)5;1-4-20-8-22-16(19)14-12-7-11(9(2)10(12)3)13(14)15(18)21-6-5-17;1-5-20-7-21-15(18)13-11-6-10(8(2)9(11)3)12(13)14(17)16-23-22-19-4;1-5-19-7-20-15(17)13-11-6-10(8(2)9(11)3)12(13)14(16)18-4/h10-16H,8-9H2,1-7H3;9-13,15-16H,4-8H2,1-3H3;9-14,19H,6-8H2,1-5H3,(H,18,20);9-14,17H,4-8H2,1-3H3;8-13H,5-7H2,1-4H3,(H,16,17);8-13H,5-7H2,1-4H3.

What are the key properties of 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 1992.46 g/mol, XLogP of 11.10, 33 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 161393028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).