2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

C120H203IO20 — CID 167655618

About 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 167655618) has the molecular formula C120H203IO20 and a molecular weight of 2092.83 g/mol. Its IUPAC name is 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 167655618
• Molecular Formula: C120H203IO20
• Molecular Weight: 2092.83 g/mol
• Exact Mass: 2091.39
• IUPAC Name: 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(C(C)(C)O)(CC(C(C)(C)O)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(C)(C)O)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(CO)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(OI)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OCCO)(C3)C1)C2
• InChI: InChI=1S/C25H44O4.C22H38O3.C20H34O3.C19H31IO3.C18H30O4.C16H26O3/c1-10-19(2,3)18(26)29-22(8,9)25-13-17-11-23(15-25,20(4,5)27)14-24(12-17,16-25)21(6,7)28;1-8-18(2,3)17(23)25-20(6,7)22-12-15-9-16(13-22)11-21(10-15,14-22)19(4,5)24;1-6-17(2,3)16(22)23-18(4,5)20-10-14-7-15(11-20)9-19(8-14,12-20)13-21;1-6-16(2,3)15(21)22-17(4,5)18-8-13-7-14(9-18)11-19(10-13,12-18)23-20;1-4-16(2,3)15(20)22-18-10-13-7-14(11-18)9-17(8-13,12-18)21-6-5-19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16/h17,27-28H,10-16H2,1-9H3;15-16,24H,8-14H2,1-7H3;14-15,21H,6-13H2,1-5H3;13-14H,6-12H2,1-5H3;13-14,19H,4-12H2,1-3H3;11-12,18H,4-10H2,1-3H3
• InChIKey: RFFKZUNPNBBRMC-UHFFFAOYSA-N
• XLogP: 26.23
• TPSA: 297.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.83
LogP ≤ 5	26.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (CID 167655618) is 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(C(C)(C)O)(CC(C(C)(C)O)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(C)(C)O)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(CO)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(OI)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OCCO)(C3)C1)C2.

What is the InChIKey of 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?

The InChIKey is RFFKZUNPNBBRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4.C22H38O3.C20H34O3.C19H31IO3.C18H30O4.C16H26O3/c1-10-19(2,3)18(26)29-22(8,9)25-13-17-11-23(15-25,20(4,5)27)14-24(12-17,16-25)21(6,7)28;1-8-18(2,3)17(23)25-20(6,7)22-12-15-9-16(13-22)11-21(10-15,14-22)19(4,5)24;1-6-17(2,3)16(22)23-18(4,5)20-10-14-7-15(11-20)9-19(8-14,12-20)13-21;1-6-16(2,3)15(21)22-17(4,5)18-8-13-7-14(9-18)11-19(10-13,12-18)23-20;1-4-16(2,3)15(20)22-18-10-13-7-14(11-18)9-17(8-13,12-18)21-6-5-19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16/h17,27-28H,10-16H2,1-9H3;15-16,24H,8-14H2,1-7H3;14-15,21H,6-13H2,1-5H3;13-14H,6-12H2,1-5H3;13-14,19H,4-12H2,1-3H3;11-12,18H,4-10H2,1-3H3.

What are the key properties of 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?

2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2092.83 g/mol, XLogP of 26.23, 30 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 167655618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).