[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C127H186O28S3 — CID 158366617

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 158366617) has the molecular formula C127H186O28S3 and a molecular weight of 2257.06 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 158366617
• Molecular Formula: C127H186O28S3
• Molecular Weight: 2257.06 g/mol
• Exact Mass: 2255.23
• IUPAC Name: [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.CCC(C)(C)C(=O)OCCOC(=O)C12CCC(C)(C(=O)O1)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C31H33O2S.C20H34O2.C18H26O6.C18H28O6.C14H26O2.2C13H20O5S/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;1-4-17(2,3)16(21)22-10-14(19)24-18-7-11-5-12(8-18)15(20)23-13(6-11)9-18;1-7-15(2,3)12(19)22-10-11-23-14(21)18-9-8-17(6,13(20)24-18)16(18,4)5;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h3-14,23-25H,15-20H2,1-2H3;14-16H,6-13H2,1-5H3;11-13H,4-10H2,1-3H3;7-11H2,1-6H3;11H,6-10H2,1-5H3;7-11H,4-6H2,1-3H3;9-11H,1-8H2,(H,15,16,17)/q+1;;;;;;/p-1
• InChIKey: GUCKQSQFBYLHFI-UHFFFAOYSA-M
• XLogP: 24.58
• TPSA: 389.87 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2257.06
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 158366617) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.CCC(C)(C)C(=O)OCCOC(=O)C12CCC(C)(C(=O)O1)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is GUCKQSQFBYLHFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33O2S.C20H34O2.C18H26O6.C18H28O6.C14H26O2.2C13H20O5S/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;1-4-17(2,3)16(21)22-10-14(19)24-18-7-11-5-12(8-18)15(20)23-13(6-11)9-18;1-7-15(2,3)12(19)22-10-11-23-14(21)18-9-8-17(6,13(20)24-18)16(18,4)5;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h3-14,23-25H,15-20H2,1-2H3;14-16H,6-13H2,1-5H3;11-13H,4-10H2,1-3H3;7-11H2,1-6H3;11H,6-10H2,1-5H3;7-11H,4-6H2,1-3H3;9-11H,1-8H2,(H,15,16,17)/q+1;;;;;;/p-1.

What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 2257.06 g/mol, XLogP of 24.58, 32 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158366617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).