4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate

C116H153N2O47S7-7 — CID 158509878

About 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate

4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate (PubChem CID 158509878) has the molecular formula C116H153N2O47S7-7 and a molecular weight of 2551.94 g/mol. Its IUPAC name is 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate.

Molecular Properties

• Compound Name: 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate
• PubChem CID: 158509878
• Molecular Formula: C116H153N2O47S7-7
• Molecular Weight: 2551.94 g/mol
• Exact Mass: 2549.77
• IUPAC Name: 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate
• SMILES: CC1=C(CC(=O)OC2C3CC4C(=O)OC2C4O3)CCC1(C)CS(=O)(=O)[O-].CC1=C(CC(=O)OCC2CC3CCCC(C3)C2)CCC1(C)CS(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3C(=O)OC1C3O2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3C(=O)OC1C3O2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3CC(C2)CC1C3.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(=O)OC1C3O2.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C20H26O5S.C20H32O5S.C17H22O8S.C17H24O8S.C17H18O8S.C14H23NO5S.C11H15NO8S/c1-2-3-14-4-5-17(26(22,23)24)11-18(14)20(21)25-19-15-7-12-6-13(9-15)10-16(19)8-12;1-14-18(6-7-20(14,2)13-26(22,23)24)11-19(21)25-12-17-9-15-4-3-5-16(8-15)10-17;1-8-9(3-4-17(8,2)7-26(20,21)22)5-12(18)24-14-11-6-10-13(23-11)15(14)25-16(10)19;2*1-2-3-8-4-5-9(26(20,21)22)6-10(8)16(18)24-14-12-7-11-13(23-12)15(14)25-17(11)19;15-12(1-2-21(17,18)19)14(16)20-13-10-4-8-3-9(6-10)7-11(13)5-8;12-5(1-2-21(15,16)17)11(14)19-8-6-3-4-7(18-6)9(8)20-10(4)13/h4-5,11-13,15-16,19H,2-3,6-10H2,1H3,(H,22,23,24);15-17H,3-13H2,1-2H3,(H,22,23,24);10-11,13-15H,3-7H2,1-2H3,(H,20,21,22);8-15H,2-7H2,1H3,(H,20,21,22);4-6,11-15H,2-3,7H2,1H3,(H,20,21,22);8-13H,1-7,15H2,(H,17,18,19);4-9H,1-3,12H2,(H,15,16,17)/p-7
• InChIKey: HKXNYOLGGJEEJL-UHFFFAOYSA-G
• XLogP: 8.00
• TPSA: 778.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 49
• Rotatable Bonds: 36
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

The IUPAC name of 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate (CID 158509878) is 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate.

What is the SMILES notation for 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

The canonical SMILES for 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate is CC1=C(CC(=O)OC2C3CC4C(=O)OC2C4O3)CCC1(C)CS(=O)(=O)[O-].CC1=C(CC(=O)OCC2CC3CCCC(C3)C2)CCC1(C)CS(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3C(=O)OC1C3O2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3C(=O)OC1C3O2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3CC(C2)CC1C3.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(=O)OC1C3O2.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

The InChIKey is HKXNYOLGGJEEJL-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H26O5S.C20H32O5S.C17H22O8S.C17H24O8S.C17H18O8S.C14H23NO5S.C11H15NO8S/c1-2-3-14-4-5-17(26(22,23)24)11-18(14)20(21)25-19-15-7-12-6-13(9-15)10-16(19)8-12;1-14-18(6-7-20(14,2)13-26(22,23)24)11-19(21)25-12-17-9-15-4-3-5-16(8-15)10-17;1-8-9(3-4-17(8,2)7-26(20,21)22)5-12(18)24-14-11-6-10-13(23-11)15(14)25-16(10)19;2*1-2-3-8-4-5-9(26(20,21)22)6-10(8)16(18)24-14-12-7-11-13(23-12)15(14)25-17(11)19;15-12(1-2-21(17,18)19)14(16)20-13-10-4-8-3-9(6-10)7-11(13)5-8;12-5(1-2-21(15,16)17)11(14)19-8-6-3-4-7(18-6)9(8)20-10(4)13/h4-5,11-13,15-16,19H,2-3,6-10H2,1H3,(H,22,23,24);15-17H,3-13H2,1-2H3,(H,22,23,24);10-11,13-15H,3-7H2,1-2H3,(H,20,21,22);8-15H,2-7H2,1H3,(H,20,21,22);4-6,11-15H,2-3,7H2,1H3,(H,20,21,22);8-13H,1-7,15H2,(H,17,18,19);4-9H,1-3,12H2,(H,15,16,17)/p-7.

What are the key properties of 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate has a molecular weight of 2551.94 g/mol, XLogP of 8.00, 36 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate is sourced from PubChem (CID 158509878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).