(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

C53H100O12 — CID 160580159

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 160580159) has the molecular formula C53H100O12 and a molecular weight of 929.37 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 160580159
• Molecular Formula: C53H100O12
• Molecular Weight: 929.37 g/mol
• Exact Mass: 928.72
• IUPAC Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C(=O)OCC1(C)C
• InChI: InChI=1S/C17H28O2.C16H26O4.C14H22O6.6CH4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(2,3)12(17)18-7-9(15)20-10-11(16)19-8-14(10,4)5;;;;;;/h11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;10H,6-8H2,1-5H3;6*1H4
• InChIKey: RBRFPIWJVVJOGA-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.37
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 160580159) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C(=O)OCC1(C)C.

What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is RBRFPIWJVVJOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C16H26O4.C14H22O6.6CH4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(2,3)12(17)18-7-9(15)20-10-11(16)19-8-14(10,4)5;;;;;;/h11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;10H,6-8H2,1-5H3;6*1H4.

What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 929.37 g/mol, XLogP of 11.62, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160580159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).