bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)

C102H166O25 — CID 159502060

About bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)

bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) (PubChem CID 159502060) has the molecular formula C102H166O25 and a molecular weight of 1792.42 g/mol. Its IUPAC name is bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
• PubChem CID: 159502060
• Molecular Formula: C102H166O25
• Molecular Weight: 1792.42 g/mol
• Exact Mass: 1791.17
• IUPAC Name: bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(C3)C12
• InChI: InChI=1S/2C17H28O3.C16H26O3.2C10H16O4.2C9H12O2.2C7H14O2/c2*1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*10-9-8-6-2-1-5(3-6)7(8)4-11-9;2*1-5-7(2,3)6(8)9-4/h2*11-15H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;2*7H,4-6H2,1-3H3;2*5-8H,1-4H2;2*5H2,1-4H3
• InChIKey: LZNAODMGKLXXSJ-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 327.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.42
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

The IUPAC name of bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) (CID 159502060) is bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate).

What is the SMILES notation for bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

The canonical SMILES for bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(C3)C12.

What is the InChIKey of bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

The InChIKey is LZNAODMGKLXXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28O3.C16H26O3.2C10H16O4.2C9H12O2.2C7H14O2/c2*1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*10-9-8-6-2-1-5(3-6)7(8)4-11-9;2*1-5-7(2,3)6(8)9-4/h2*11-15H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;2*7H,4-6H2,1-3H3;2*5-8H,1-4H2;2*5H2,1-4H3.

What are the key properties of bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) has a molecular weight of 1792.42 g/mol, XLogP of 18.74, 23 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 159502060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).