4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C156H178O50S6-6 — CID 160540708

About 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 160540708) has the molecular formula C156H178O50S6-6 and a molecular weight of 3045.49 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• PubChem CID: 160540708
• Molecular Formula: C156H178O50S6-6
• Molecular Weight: 3045.49 g/mol
• Exact Mass: 3042.97
• IUPAC Name: 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• SMILES: CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCCCS(=O)(=O)[O-])C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCCS(=O)(=O)[O-])C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc(S(=O)(=O)[O-])cc2)C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc4cc(S(=O)(=O)[O-])ccc4c2)C13
• InChI: InChI=1S/C32H40O9S.C30H30O9S.C26H28O9S.C23H30O9S.C23H28O5S.C22H28O9S/c1-14(2)20-8-19(9-21(15(3)4)28(20)42(36,37)38)39-29(33)24-23-10-22-25(24)30(34)40-26(22)27(23)41-31(35)32-11-16-5-17(12-32)7-18(6-16)13-32;31-27(37-19-3-1-18-9-20(40(34,35)36)4-2-17(18)8-19)23-22-10-21-24(23)28(32)38-25(21)26(22)39-29(33)30-11-14-5-15(12-30)7-16(6-14)13-30;27-23(33-15-1-3-16(4-2-15)36(30,31)32)19-18-8-17-20(19)24(28)34-21(17)22(18)35-25(29)26-9-12-5-13(10-26)7-14(6-12)11-26;24-20(30-2-1-3-33(27,28)29)16-14-7-15-17(16)21(25)31-18(15)19(14)32-22(26)23-8-11-4-12(9-23)6-13(5-11)10-23;1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17;23-19(29-1-2-32(26,27)28)15-13-6-14-16(15)20(24)30-17(14)18(13)31-21(25)22-7-10-3-11(8-22)5-12(4-10)9-22/h8-9,14-18,22-27H,5-7,10-13H2,1-4H3,(H,36,37,38);1-4,8-9,14-16,21-26H,5-7,10-13H2,(H,34,35,36);1-4,12-14,17-22H,5-11H2,(H,30,31,32);11-19H,1-10H2,(H,27,28,29);9-15,17H,4-8H2,1-3H3,(H,25,26,27);10-18H,1-9H2,(H,26,27,28)/p-6
• InChIKey: QWTAJBSXODBYEM-UHFFFAOYSA-H
• XLogP: 18.40
• TPSA: 764.00 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 35
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3045.49
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 160540708) is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCCCS(=O)(=O)[O-])C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCCS(=O)(=O)[O-])C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc(S(=O)(=O)[O-])cc2)C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc4cc(S(=O)(=O)[O-])ccc4c2)C13.

What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The InChIKey is QWTAJBSXODBYEM-UHFFFAOYSA-H. The full InChI is InChI=1S/C32H40O9S.C30H30O9S.C26H28O9S.C23H30O9S.C23H28O5S.C22H28O9S/c1-14(2)20-8-19(9-21(15(3)4)28(20)42(36,37)38)39-29(33)24-23-10-22-25(24)30(34)40-26(22)27(23)41-31(35)32-11-16-5-17(12-32)7-18(6-16)13-32;31-27(37-19-3-1-18-9-20(40(34,35)36)4-2-17(18)8-19)23-22-10-21-24(23)28(32)38-25(21)26(22)39-29(33)30-11-14-5-15(12-30)7-16(6-14)13-30;27-23(33-15-1-3-16(4-2-15)36(30,31)32)19-18-8-17-20(19)24(28)34-21(17)22(18)35-25(29)26-9-12-5-13(10-26)7-14(6-12)11-26;24-20(30-2-1-3-33(27,28)29)16-14-7-15-17(16)21(25)31-18(15)19(14)32-22(26)23-8-11-4-12(9-23)6-13(5-11)10-23;1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17;23-19(29-1-2-32(26,27)28)15-13-6-14-16(15)20(24)30-17(14)18(13)31-21(25)22-7-10-3-11(8-22)5-12(4-10)9-22/h8-9,14-18,22-27H,5-7,10-13H2,1-4H3,(H,36,37,38);1-4,8-9,14-16,21-26H,5-7,10-13H2,(H,34,35,36);1-4,12-14,17-22H,5-11H2,(H,30,31,32);11-19H,1-10H2,(H,27,28,29);9-15,17H,4-8H2,1-3H3,(H,25,26,27);10-18H,1-9H2,(H,26,27,28)/p-6.

What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 3045.49 g/mol, XLogP of 18.40, 35 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate;3-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 160540708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).