bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C161H294O28 — CID 160898467

About bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 160898467) has the molecular formula C161H294O28 and a molecular weight of 2678.09 g/mol. Its IUPAC name is bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 160898467
• Molecular Formula: C161H294O28
• Molecular Weight: 2678.09 g/mol
• Exact Mass: 2676.16
• IUPAC Name: bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O
• InChI: InChI=1S/2C28H42O5.C19H32O2.C18H30O2.2C16H26O3.2C10H16O4.16CH4/c2*1-4-27(2,3)25(29)33-24-21-10-18-11-22(24)14-28(12-18,13-21)26(30)32-15-31-23-19-6-16-5-17(8-19)9-20(23)7-16;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;2*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;;;;;;;;;;;;;;;;/h2*16-24H,4-15H2,1-3H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;2*11-12,18H,4-10H2,1-3H3;2*7H,4-6H2,1-3H3;16*1H4
• InChIKey: SPENMEPMANYKGF-UHFFFAOYSA-N
• XLogP: 39.23
• TPSA: 374.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2678.09
LogP ≤ 5	39.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 160898467) is bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.

What is the InChIKey of bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is SPENMEPMANYKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H42O5.C19H32O2.C18H30O2.2C16H26O3.2C10H16O4.16CH4/c2*1-4-27(2,3)25(29)33-24-21-10-18-11-22(24)14-28(12-18,13-21)26(30)32-15-31-23-19-6-16-5-17(8-19)9-20(23)7-16;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;2*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;;;;;;;;;;;;;;;;/h2*16-24H,4-15H2,1-3H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;2*11-12,18H,4-10H2,1-3H3;2*7H,4-6H2,1-3H3;16*1H4.

What are the key properties of bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 2678.09 g/mol, XLogP of 39.23, 34 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160898467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).