(3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate

C177H320O43S2 — CID 158830755

About (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate

(3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate (PubChem CID 158830755) has the molecular formula C177H320O43S2 and a molecular weight of 3200.60 g/mol. Its IUPAC name is (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 158830755
• Molecular Formula: C177H320O43S2
• Molecular Weight: 3200.60 g/mol
• Exact Mass: 3198.23
• IUPAC Name: (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OC(C)=O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(C)=O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3S2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OCC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2
• InChI: InChI=1S/C20H30O6.C18H28O4.C16H26O5.C16H26O4.C16H26O3.3C15H22O4.C13H20O5S.C13H18O4S.20CH4/c1-6-17(4,5)16(23)26-20-9-15-7-18(11-20,24-13(2)21)10-19(8-15,12-20)25-14(3)22;1-5-16(3,4)15(20)22-18-9-13-6-14(10-18)8-17(7-13,11-18)21-12(2)19;1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)10-16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-14(2,3)12(16)18-10-8-6-9-11(10)19-13(17)15(9,4)7-8;1-5-15(3,4)14(17)19-11-8-6-9-10(7(8)2)13(16)18-12(9)11;1-4-15(2,3)14(17)19-12-8-5-9-10(6-8)13(16)18-7-11(9)12;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;1-4-13(2,3)12(15)17-8-7-5-6-10(18-7)9(8)16-11(6)14;;;;;;;;;;;;;;;;;;;;/h15H,6-12H2,1-5H3;13-14H,5-11H2,1-4H3;18-20H,4-10H2,1-3H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;8-11H,5-7H2,1-4H3;7-12H,5-6H2,1-4H3;8-12H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;20*1H4
• InChIKey: IWZZUSHQFTTZKF-UHFFFAOYSA-N
• XLogP: 36.01
• TPSA: 611.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3200.60
LogP ≤ 5	36.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate (CID 158830755) is (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OC(C)=O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(C)=O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3S2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OCC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.

What is the InChIKey of (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is IWZZUSHQFTTZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6.C18H28O4.C16H26O5.C16H26O4.C16H26O3.3C15H22O4.C13H20O5S.C13H18O4S.20CH4/c1-6-17(4,5)16(23)26-20-9-15-7-18(11-20,24-13(2)21)10-19(8-15,12-20)25-14(3)22;1-5-16(3,4)15(20)22-18-9-13-6-14(10-18)8-17(7-13,11-18)21-12(2)19;1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)10-16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-14(2,3)12(16)18-10-8-6-9-11(10)19-13(17)15(9,4)7-8;1-5-15(3,4)14(17)19-11-8-6-9-10(7(8)2)13(16)18-12(9)11;1-4-15(2,3)14(17)19-12-8-5-9-10(6-8)13(16)18-7-11(9)12;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;1-4-13(2,3)12(15)17-8-7-5-6-10(18-7)9(8)16-11(6)14;;;;;;;;;;;;;;;;;;;;/h15H,6-12H2,1-5H3;13-14H,5-11H2,1-4H3;18-20H,4-10H2,1-3H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;8-11H,5-7H2,1-4H3;7-12H,5-6H2,1-4H3;8-12H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;20*1H4.

What are the key properties of (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

(3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 3200.60 g/mol, XLogP of 36.01, 33 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-oxo-5-oxatricyclo[5.2.1.03,8]decan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158830755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).