1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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

C142H200O68S10-8 — CID 159988265

IUPAC1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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
SMILESCCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(=O)OC1C3O2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(O2)C1OS3(=O)=O)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C1OS(=O)(=O)C3C2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3CC(C2)CC1C3)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1CCOC1=O)S(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C20H32O7S.C20H30O6S.C20H24O6S.C18H26O9S.C17H26O10S2.C17H24O10S.C16H24O11S2.C14H22O9S/c1-3-4-12(2)11-26-18(21)10-17(28(23,24)25)20(22)27-19-15-6-13-5-14(8-15)9-16(19)7-13;2*1-2-3-13-4-5-16(27(23,24)25)8-17(13)19(22)26-20-9-12-6-14(10-20)18(21)15(7-12)11-20;1-3-4-9(2)8-25-14(19)7-13(28(22,23)24)18(21)26-15-10-5-11-12(6-10)17(20)27-16(11)15;1-3-4-9(2)8-25-14(18)7-13(28(20,21)22)17(19)26-15-10-5-11-12(6-10)29(23,24)27-16(11)15;1-3-4-8(2)7-24-12(18)6-11(28(21,22)23)17(20)26-14-10-5-9-13(25-10)15(14)27-16(9)19;1-3-4-8(2)7-24-12(17)6-11(28(19,20)21)16(18)26-13-9-5-10-14(25-9)15(13)27-29(10,22)23;1-3-4-9(2)8-22-12(15)7-11(24(18,19)20)14(17)23-10-5-6-21-13(10)16/h12-17,19H,3-11H2,1-2H3,(H,23,24,25);12-17H,2-11H2,1H3,(H,23,24,25);4-5,8,12,14-15H,2-3,6-7,9-11H2,1H3,(H,23,24,25);9-13,15-16H,3-8H2,1-2H3,(H,22,23,24);9-13,15-16H,3-8H2,1-2H3,(H,20,21,22);8-11,13-15H,3-7H2,1-2H3,(H,21,22,23);8-11,13-15H,3-7H2,1-2H3,(H,19,20,21);9-11H,3-8H2,1-2H3,(H,18,19,20)/p-8
InChIKeyOGPOHZJMMLRYBF-UHFFFAOYSA-F
MW3315.76 g/mol
LogP8.85
Rot. Bonds64

About 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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

1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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 (PubChem CID 159988265) has the molecular formula C142H200O68S10-8 and a molecular weight of 3315.76 g/mol. Its IUPAC name is 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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.

Molecular Properties

Compound Name1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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
PubChem CID159988265
Molecular FormulaC142H200O68S10-8
Molecular Weight3315.76 g/mol
Exact Mass3312.94
IUPAC Name1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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
SMILESCCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(=O)OC1C3O2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(O2)C1OS3(=O)=O)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C1OS(=O)(=O)C3C2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3CC(C2)CC1C3)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1CCOC1=O)S(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C20H32O7S.C20H30O6S.C20H24O6S.C18H26O9S.C17H26O10S2.C17H24O10S.C16H24O11S2.C14H22O9S/c1-3-4-12(2)11-26-18(21)10-17(28(23,24)25)20(22)27-19-15-6-13-5-14(8-15)9-16(19)7-13;2*1-2-3-13-4-5-16(27(23,24)25)8-17(13)19(22)26-20-9-12-6-14(10-20)18(21)15(7-12)11-20;1-3-4-9(2)8-25-14(19)7-13(28(22,23)24)18(21)26-15-10-5-11-12(6-10)17(20)27-16(11)15;1-3-4-9(2)8-25-14(18)7-13(28(20,21)22)17(19)26-15-10-5-11-12(6-10)29(23,24)27-16(11)15;1-3-4-8(2)7-24-12(18)6-11(28(21,22)23)17(20)26-14-10-5-9-13(25-10)15(14)27-16(9)19;1-3-4-8(2)7-24-12(17)6-11(28(19,20)21)16(18)26-13-9-5-10-14(25-9)15(13)27-29(10,22)23;1-3-4-9(2)8-22-12(15)7-11(24(18,19)20)14(17)23-10-5-6-21-13(10)16/h12-17,19H,3-11H2,1-2H3,(H,23,24,25);12-17H,2-11H2,1H3,(H,23,24,25);4-5,8,12,14-15H,2-3,6-7,9-11H2,1H3,(H,23,24,25);9-13,15-16H,3-8H2,1-2H3,(H,22,23,24);9-13,15-16H,3-8H2,1-2H3,(H,20,21,22);8-11,13-15H,3-7H2,1-2H3,(H,21,22,23);8-11,13-15H,3-7H2,1-2H3,(H,19,20,21);9-11H,3-8H2,1-2H3,(H,18,19,20)/p-8
InChIKeyOGPOHZJMMLRYBF-UHFFFAOYSA-F
XLogP8.85
TPSA1044.04 Ų
H-Bond Donors
H-Bond Acceptors68
Rotatable Bonds64
Heavy Atoms220
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003315.76
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

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

Analyze 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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?
The IUPAC name of 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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) is 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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.
What is the SMILES notation for 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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?
The canonical SMILES for 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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 is CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(=O)OC1C3O2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C(O2)C1OS3(=O)=O)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3C1OS(=O)(=O)C3C2)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1C2CC3CC(C2)CC1C3)S(=O)(=O)[O-].CCCC(C)COC(=O)CC(C(=O)OC1CCOC1=O)S(=O)(=O)[O-].CCCC1CCC(S(=O)(=O)[O-])CC1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CCCc1ccc(S(=O)(=O)[O-])cc1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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?
The InChIKey is OGPOHZJMMLRYBF-UHFFFAOYSA-F. The full InChI is InChI=1S/C20H32O7S.C20H30O6S.C20H24O6S.C18H26O9S.C17H26O10S2.C17H24O10S.C16H24O11S2.C14H22O9S/c1-3-4-12(2)11-26-18(21)10-17(28(23,24)25)20(22)27-19-15-6-13-5-14(8-15)9-16(19)7-13;2*1-2-3-13-4-5-16(27(23,24)25)8-17(13)19(22)26-20-9-12-6-14(10-20)18(21)15(7-12)11-20;1-3-4-9(2)8-25-14(19)7-13(28(22,23)24)18(21)26-15-10-5-11-12(6-10)17(20)27-16(11)15;1-3-4-9(2)8-25-14(18)7-13(28(20,21)22)17(19)26-15-10-5-11-12(6-10)29(23,24)27-16(11)15;1-3-4-8(2)7-24-12(18)6-11(28(21,22)23)17(20)26-14-10-5-9-13(25-10)15(14)27-16(9)19;1-3-4-8(2)7-24-12(17)6-11(28(19,20)21)16(18)26-13-9-5-10-14(25-9)15(13)27-29(10,22)23;1-3-4-9(2)8-22-12(15)7-11(24(18,19)20)14(17)23-10-5-6-21-13(10)16/h12-17,19H,3-11H2,1-2H3,(H,23,24,25);12-17H,2-11H2,1H3,(H,23,24,25);4-5,8,12,14-15H,2-3,6-7,9-11H2,1H3,(H,23,24,25);9-13,15-16H,3-8H2,1-2H3,(H,22,23,24);9-13,15-16H,3-8H2,1-2H3,(H,20,21,22);8-11,13-15H,3-7H2,1-2H3,(H,21,22,23);8-11,13-15H,3-7H2,1-2H3,(H,19,20,21);9-11H,3-8H2,1-2H3,(H,18,19,20)/p-8.
What are the key properties of 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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?
1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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 has a molecular weight of 3315.76 g/mol, XLogP of 8.85, 64 rotatable bonds, 0 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyloxy)-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate;1-[(5,5-dioxo-4-oxa-5λ6-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 is sourced from PubChem (CID 159988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).