3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate

C115H150NO54S12-7 — CID 160829422

About 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate

3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate (PubChem CID 160829422) has the molecular formula C115H150NO54S12-7 and a molecular weight of 2795.22 g/mol. Its IUPAC name is 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate.

Molecular Properties

• Compound Name: 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate
• PubChem CID: 160829422
• Molecular Formula: C115H150NO54S12-7
• Molecular Weight: 2795.22 g/mol
• Exact Mass: 2792.57
• IUPAC Name: 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate
• SMILES: CC1=C(CC(=O)OC2C3CC4C2OS(=O)(=O)C4C3)CCC1(C)CS(=O)(=O)[O-].CC1=C(CC(=O)OC2C3CC4C2OS(=O)(=O)C4C3)CCC1(C)CS(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3C(=O)OC1C3C2.CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3C(=O)OC1C3C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C1OS(=O)(=O)C3C2
• InChI: InChI=1S/C18H26O7S.C18H20O7S.2C17H24O8S2.C17H26O8S2.C17H20O8S2.C11H17NO8S2/c2*1-2-3-9-4-5-11(26(21,22)23)8-12(9)17(19)24-15-10-6-13-14(7-10)18(20)25-16(13)15;2*1-9-10(3-4-17(9,2)8-26(19,20)21)7-14(18)24-15-11-5-12-13(6-11)27(22,23)25-16(12)15;2*1-2-3-9-4-5-11(26(19,20)21)8-12(9)17(18)24-15-10-6-13-14(7-10)27(22,23)25-16(13)15;12-7(1-2-21(14,15)16)11(13)19-9-5-3-6-8(4-5)22(17,18)20-10(6)9/h9-16H,2-8H2,1H3,(H,21,22,23);4-5,8,10,13-16H,2-3,6-7H2,1H3,(H,21,22,23);2*11-13,15-16H,3-8H2,1-2H3,(H,19,20,21);9-16H,2-8H2,1H3,(H,19,20,21);4-5,8,10,13-16H,2-3,6-7H2,1H3,(H,19,20,21);5-10H,1-4,12H2,(H,14,15,16)/p-7
• InChIKey: SGPIVEOACBSOLU-UHFFFAOYSA-G
• XLogP: 6.10
• TPSA: 879.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 55
• Rotatable Bonds: 35
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2795.22
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

The IUPAC name of 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate (CID 160829422) is 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate.

What is the SMILES notation for 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

The canonical SMILES for 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate is CC1=C(CC(=O)OC2C3CC4C2OS(=O)(=O)C4C3)CCC1(C)CS(=O)(=O)[O-].CC1=C(CC(=O)OC2C3CC4C2OS(=O)(=O)C4C3)CCC1(C)CS(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3C(=O)OC1C3C2.CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3C(=O)OC1C3C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.

What is the InChIKey of 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

The InChIKey is SGPIVEOACBSOLU-UHFFFAOYSA-G. The full InChI is InChI=1S/C18H26O7S.C18H20O7S.2C17H24O8S2.C17H26O8S2.C17H20O8S2.C11H17NO8S2/c2*1-2-3-9-4-5-11(26(21,22)23)8-12(9)17(19)24-15-10-6-13-14(7-10)18(20)25-16(13)15;2*1-9-10(3-4-17(9,2)8-26(19,20)21)7-14(18)24-15-11-5-12-13(6-11)27(22,23)25-16(12)15;2*1-2-3-9-4-5-11(26(19,20)21)8-12(9)17(18)24-15-10-6-13-14(7-10)27(22,23)25-16(13)15;12-7(1-2-21(14,15)16)11(13)19-9-5-3-6-8(4-5)22(17,18)20-10(6)9/h9-16H,2-8H2,1H3,(H,21,22,23);4-5,8,10,13-16H,2-3,6-7H2,1H3,(H,21,22,23);2*11-13,15-16H,3-8H2,1-2H3,(H,19,20,21);9-16H,2-8H2,1H3,(H,19,20,21);4-5,8,10,13-16H,2-3,6-7H2,1H3,(H,19,20,21);5-10H,1-4,12H2,(H,14,15,16)/p-7.

What are the key properties of 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate?

3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate has a molecular weight of 2795.22 g/mol, XLogP of 6.10, 35 rotatable bonds, 1 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate);3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate is sourced from PubChem (CID 160829422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).