2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C125H168O36S2 — CID 158955850

About 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 158955850) has the molecular formula C125H168O36S2 and a molecular weight of 2310.82 g/mol. Its IUPAC name is 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• PubChem CID: 158955850
• Molecular Formula: C125H168O36S2
• Molecular Weight: 2310.82 g/mol
• Exact Mass: 2309.08
• IUPAC Name: 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)OCC4COC(=O)O4)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)Oc1ccc(Oc2ccc(O)cc2)cc1.CCC(C)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H32O4.C21H30O8.C18H26O6.C18H20O4.2C15H22O7S.C14H16/c1-4-23(2,3)21(25)27-20(19-8-6-5-7-9-19)28-22(26)24-13-16-10-17(14-24)12-18(11-16)15-24;1-4-19(2,3)16(22)28-20-6-13-5-14(7-20)9-21(8-13,12-20)29-18(24)26-11-15-10-25-17(23)27-15;1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-18(2,3)17(20)22-16-11-9-15(10-12-16)21-14-7-5-13(19)6-8-14;2*1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13/h5-9,16-18,20H,4,10-15H2,1-3H3;13-15H,4-12H2,1-3H3;10-13,15H,4-9H2,1-3H3;5-12,19H,4H2,1-3H3;2*8-10,12-13H,4-7H2,1-3H3;4-11H,3H2,1-2H3
• InChIKey: JLZNYUZLCJITDW-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 476.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.82
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 158955850) is 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)OCC4COC(=O)O4)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)Oc1ccc(Oc2ccc(O)cc2)cc1.CCC(C)c1ccc2ccccc2c1.

What is the InChIKey of 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is JLZNYUZLCJITDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4.C21H30O8.C18H26O6.C18H20O4.2C15H22O7S.C14H16/c1-4-23(2,3)21(25)27-20(19-8-6-5-7-9-19)28-22(26)24-13-16-10-17(14-24)12-18(11-16)15-24;1-4-19(2,3)16(22)28-20-6-13-5-14(7-20)9-21(8-13,12-20)29-18(24)26-11-15-10-25-17(23)27-15;1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-18(2,3)17(20)22-16-11-9-15(10-12-16)21-14-7-5-13(19)6-8-14;2*1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13/h5-9,16-18,20H,4,10-15H2,1-3H3;13-15H,4-12H2,1-3H3;10-13,15H,4-9H2,1-3H3;5-12,19H,4H2,1-3H3;2*8-10,12-13H,4-7H2,1-3H3;4-11H,3H2,1-2H3.

What are the key properties of 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 2310.82 g/mol, XLogP of 22.32, 34 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-ylnaphthalene;[2,2-dimethylbutanoyloxy(phenyl)methyl] adamantane-1-carboxylate;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);[4-(4-hydroxyphenoxy)phenyl] 2,2-dimethylbutanoate;[3-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158955850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).