4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate

C150H163O50S5-5 — CID 167695713

About 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate (PubChem CID 167695713) has the molecular formula C150H163O50S5-5 and a molecular weight of 2926.24 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate
• PubChem CID: 167695713
• Molecular Formula: C150H163O50S5-5
• Molecular Weight: 2926.24 g/mol
• Exact Mass: 2923.88
• IUPAC Name: 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate
• SMILES: CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C23CC4CC(C2)C(=O)C(C4)C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc(S(=O)(=O)[O-])cc1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc4cc(S(=O)(=O)[O-])ccc4c1)(C3)C2
• InChI: InChI=1S/C32H38O10S.2C31H38O10S.C30H28O10S.C26H26O10S/c1-13(2)19-7-18(8-20(14(3)4)28(19)43(37,38)39)40-29(34)23-22-9-21-24(23)30(35)41-26(21)27(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;1-13(2)19-8-18(9-20(14(3)4)27(19)42(35,36)37)38-28(32)21-22-23-25(40-29(22)33)26(24(21)39-23)41-30(34)31-10-15-5-16(11-31)7-17(6-15)12-31;1-13(2)19-8-18(42(35,36)37)9-20(14(3)4)23(19)39-28(32)22-21-24-26(40-29(21)33)27(25(22)38-24)41-30(34)31-10-15-5-16(11-31)7-17(6-15)12-31;31-24-16-5-13-6-17(24)12-30(10-13,11-16)29(34)40-26-21-9-20-23(28(33)39-25(20)26)22(21)27(32)38-18-3-1-15-8-19(41(35,36)37)4-2-14(15)7-18;27-20-12-5-11-6-13(20)10-26(8-11,9-12)25(30)36-22-17-7-16-19(24(29)35-21(16)22)18(17)23(28)34-14-1-3-15(4-2-14)37(31,32)33/h7-8,13-17,21-24,26-27H,5-6,9-12H2,1-4H3,(H,37,38,39);8-9,13-17,21-26H,5-7,10-12H2,1-4H3,(H,35,36,37);8-9,13-17,21-22,24-27H,5-7,10-12H2,1-4H3,(H,35,36,37);1-4,7-8,13,16-17,20-23,25-26H,5-6,9-12H2,(H,35,36,37);1-4,11-13,16-19,21-22H,5-10H2,(H,31,32,33)/p-5
• InChIKey: XPYPHCXUGBCUQJ-UHFFFAOYSA-I
• XLogP: 15.85
• TPSA: 750.17 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 31
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2926.24
LogP ≤ 5	15.85
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': '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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate?

The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate (CID 167695713) is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate.

What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate?

The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate is CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C23CC4CC(C2)C(=O)C(C4)C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc(S(=O)(=O)[O-])cc1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc4cc(S(=O)(=O)[O-])ccc4c1)(C3)C2.

What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate?

The InChIKey is XPYPHCXUGBCUQJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C32H38O10S.2C31H38O10S.C30H28O10S.C26H26O10S/c1-13(2)19-7-18(8-20(14(3)4)28(19)43(37,38)39)40-29(34)23-22-9-21-24(23)30(35)41-26(21)27(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;1-13(2)19-8-18(9-20(14(3)4)27(19)42(35,36)37)38-28(32)21-22-23-25(40-29(22)33)26(24(21)39-23)41-30(34)31-10-15-5-16(11-31)7-17(6-15)12-31;1-13(2)19-8-18(42(35,36)37)9-20(14(3)4)23(19)39-28(32)22-21-24-26(40-29(21)33)27(25(22)38-24)41-30(34)31-10-15-5-16(11-31)7-17(6-15)12-31;31-24-16-5-13-6-17(24)12-30(10-13,11-16)29(34)40-26-21-9-20-23(28(33)39-25(20)26)22(21)27(32)38-18-3-1-15-8-19(41(35,36)37)4-2-14(15)7-18;27-20-12-5-11-6-13(20)10-26(8-11,9-12)25(30)36-22-17-7-16-19(24(29)35-21(16)22)18(17)23(28)34-14-1-3-15(4-2-14)37(31,32)33/h7-8,13-17,21-24,26-27H,5-6,9-12H2,1-4H3,(H,37,38,39);8-9,13-17,21-26H,5-7,10-12H2,1-4H3,(H,35,36,37);8-9,13-17,21-22,24-27H,5-7,10-12H2,1-4H3,(H,35,36,37);1-4,7-8,13,16-17,20-23,25-26H,5-6,9-12H2,(H,35,36,37);1-4,11-13,16-19,21-22H,5-10H2,(H,31,32,33)/p-5.

What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate?

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate has a molecular weight of 2926.24 g/mol, XLogP of 15.85, 31 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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate is sourced from PubChem (CID 167695713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).