3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate

C124H166N2O56S8-8 — CID 161157132

IUPAC3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate
SMILESCC1=C(CC(=O)OC2C3CC4C(=O)OC2C4C3)CCC1(C)CS(=O)(=O)[O-].CC1=C(CC(=O)OC2CCOC2=O)CCC1(C)CS(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2.CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1CCOC1=O.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1CCOC1=O.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(=O)OC1C3C2.NC(CCS(=O)(=O)[O-])C(=O)OC1CCOC1=O
InChIInChI=1S/C22H34O7S.C22H28O7S.C18H24O7S.C14H20O7S.C14H22O7S.C14H16O7S.C12H17NO7S.C8H13NO7S/c2*1-3-4-15-5-6-18(30(25,26)27)9-19(15)21(24)28-20-16-7-14-8-17(20)12-22(10-14,11-16)29-13(2)23;1-9-10(3-4-18(9,2)8-26(21,22)23)7-14(19)24-15-11-5-12-13(6-11)17(20)25-16(12)15;1-9-10(3-5-14(9,2)8-22(17,18)19)7-12(15)21-11-4-6-20-13(11)16;2*1-2-3-9-4-5-10(22(17,18)19)8-11(9)13(15)21-12-6-7-20-14(12)16;13-8(1-2-21(16,17)18)12(15)19-9-5-3-6-7(4-5)11(14)20-10(6)9;9-5(2-4-17(12,13)14)7(10)16-6-1-3-15-8(6)11/h14-20H,3-12H2,1-2H3,(H,25,26,27);5-6,9,14,16-17,20H,3-4,7-8,10-12H2,1-2H3,(H,25,26,27);11-13,15-16H,3-8H2,1-2H3,(H,21,22,23);11H,3-8H2,1-2H3,(H,17,18,19);9-12H,2-8H2,1H3,(H,17,18,19);4-5,8,12H,2-3,6-7H2,1H3,(H,17,18,19);5-10H,1-4,13H2,(H,16,17,18);5-6H,1-4,9H2,(H,12,13,14)/p-8
InChIKeyUPLDBQHZNVMJDL-UHFFFAOYSA-F
MW2837.19 g/mol
LogP7.65
Rot. Bonds42

About 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate

3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate (PubChem CID 161157132) has the molecular formula C124H166N2O56S8-8 and a molecular weight of 2837.19 g/mol. Its IUPAC name is 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate.

Molecular Properties

Compound Name3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate
PubChem CID161157132
Molecular FormulaC124H166N2O56S8-8
Molecular Weight2837.19 g/mol
Exact Mass2834.80
IUPAC Name3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate
SMILESCC1=C(CC(=O)OC2C3CC4C(=O)OC2C4C3)CCC1(C)CS(=O)(=O)[O-].CC1=C(CC(=O)OC2CCOC2=O)CCC1(C)CS(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2.CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1CCOC1=O.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1CCOC1=O.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(=O)OC1C3C2.NC(CCS(=O)(=O)[O-])C(=O)OC1CCOC1=O
InChIInChI=1S/C22H34O7S.C22H28O7S.C18H24O7S.C14H20O7S.C14H22O7S.C14H16O7S.C12H17NO7S.C8H13NO7S/c2*1-3-4-15-5-6-18(30(25,26)27)9-19(15)21(24)28-20-16-7-14-8-17(20)12-22(10-14,11-16)29-13(2)23;1-9-10(3-4-18(9,2)8-26(21,22)23)7-14(19)24-15-11-5-12-13(6-11)17(20)25-16(12)15;1-9-10(3-5-14(9,2)8-22(17,18)19)7-12(15)21-11-4-6-20-13(11)16;2*1-2-3-9-4-5-10(22(17,18)19)8-11(9)13(15)21-12-6-7-20-14(12)16;13-8(1-2-21(16,17)18)12(15)19-9-5-3-6-7(4-5)11(14)20-10(6)9;9-5(2-4-17(12,13)14)7(10)16-6-1-3-15-8(6)11/h14-20H,3-12H2,1-2H3,(H,25,26,27);5-6,9,14,16-17,20H,3-4,7-8,10-12H2,1-2H3,(H,25,26,27);11-13,15-16H,3-8H2,1-2H3,(H,21,22,23);11H,3-8H2,1-2H3,(H,17,18,19);9-12H,2-8H2,1H3,(H,17,18,19);4-5,8,12H,2-3,6-7H2,1H3,(H,17,18,19);5-10H,1-4,13H2,(H,16,17,18);5-6H,1-4,9H2,(H,12,13,14)/p-8
InChIKeyUPLDBQHZNVMJDL-UHFFFAOYSA-F
XLogP7.65
TPSA930.44 Ų
H-Bond Donors2
H-Bond Acceptors58
Rotatable Bonds42
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002837.19
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1058

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'}

Analyze 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonate;4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexane-1-sulfonate;2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonate;4-(2-oxooxolan-3-yl)oxycarbonylcyclohexane-1-sulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propane-1-sulfonate;2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonate
CID 157838416
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
1-(2-Adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;4-(2-methylpentoxy)-1,4-dioxo-1-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;4-(2-methylpentoxy)-1,4-dioxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;4-(2-methylpentoxy)-1,4-dioxo-1-(2-oxooxolan-3-yl)oxybutane-2-sulfonate;3-[(4-oxo-1-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(4-oxo-1-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate
CID 159988265
3-Amino-4-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;bis([3-[2-[(5,5-dioxo-4-oxa-5lambda6-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
3-Amino-4-[(5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-amino-4-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate;3-[(5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;[3-[2-[(5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;3-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate
CID 161566037

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate?
The IUPAC name of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate (CID 161157132) is 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate.
What is the SMILES notation for 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate?
The canonical SMILES for 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate is CC1=C(CC(=O)OC2C3CC4C(=O)OC2C4C3)CCC1(C)CS(=O)(=O)[O-].CC1=C(CC(=O)OC2CCOC2=O)CCC1(C)CS(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2.CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC1CCOC1=O.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC1CCOC1=O.NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(=O)OC1C3C2.NC(CCS(=O)(=O)[O-])C(=O)OC1CCOC1=O.
What is the InChIKey of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate?
The InChIKey is UPLDBQHZNVMJDL-UHFFFAOYSA-F. The full InChI is InChI=1S/C22H34O7S.C22H28O7S.C18H24O7S.C14H20O7S.C14H22O7S.C14H16O7S.C12H17NO7S.C8H13NO7S/c2*1-3-4-15-5-6-18(30(25,26)27)9-19(15)21(24)28-20-16-7-14-8-17(20)12-22(10-14,11-16)29-13(2)23;1-9-10(3-4-18(9,2)8-26(21,22)23)7-14(19)24-15-11-5-12-13(6-11)17(20)25-16(12)15;1-9-10(3-5-14(9,2)8-22(17,18)19)7-12(15)21-11-4-6-20-13(11)16;2*1-2-3-9-4-5-10(22(17,18)19)8-11(9)13(15)21-12-6-7-20-14(12)16;13-8(1-2-21(16,17)18)12(15)19-9-5-3-6-7(4-5)11(14)20-10(6)9;9-5(2-4-17(12,13)14)7(10)16-6-1-3-15-8(6)11/h14-20H,3-12H2,1-2H3,(H,25,26,27);5-6,9,14,16-17,20H,3-4,7-8,10-12H2,1-2H3,(H,25,26,27);11-13,15-16H,3-8H2,1-2H3,(H,21,22,23);11H,3-8H2,1-2H3,(H,17,18,19);9-12H,2-8H2,1H3,(H,17,18,19);4-5,8,12H,2-3,6-7H2,1H3,(H,17,18,19);5-10H,1-4,13H2,(H,16,17,18);5-6H,1-4,9H2,(H,12,13,14)/p-8.
What are the key properties of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate?
3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate has a molecular weight of 2837.19 g/mol, XLogP of 7.65, 42 rotatable bonds, 2 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate;3-amino-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]cyclopent-2-en-1-yl]methanesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylbenzenesulfonate;3-(2-oxooxolan-3-yl)oxycarbonyl-4-propylcyclohexane-1-sulfonate is sourced from PubChem (CID 161157132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).