[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate

C121H200O32 — CID 162240842

IUPAC[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3(OC(=O)OC(C)(C)C)CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCCC(C)(C)OC(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2
InChIInChI=1S/C31H50O11.C26H42O8.C23H38O5.C21H36O4.C20H34O4/c1-13-27(11,12)20(32)36-28-14-29(40-21(33)37-24(2,3)4)17-30(15-28,41-22(34)38-25(5,6)7)19-31(16-28,18-29)42-23(35)39-26(8,9)10;1-10-23(8,9)18(27)30-24-11-17-12-25(14-24,33-19(28)31-21(2,3)4)16-26(13-17,15-24)34-20(29)32-22(5,6)7;1-7-9-21(5,6)27-19(25)28-23-13-16-10-17(14-23)12-22(11-16,15-23)26-18(24)20(3,4)8-2;1-5-7-8-23-15-24-20-10-16-9-17(11-20)13-21(12-16,14-20)25-18(22)19(3,4)6-2;1-5-7-22-14-23-19-9-15-8-16(10-19)12-20(11-15,13-19)24-17(21)18(3,4)6-2/h13-19H2,1-12H3;17H,10-16H2,1-9H3;16-17H,7-15H2,1-6H3;16-17H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyZWRIFFUNLCRAJH-UHFFFAOYSA-N
MW2166.90 g/mol
LogP28.34
Rot. Bonds35

About [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate

[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 162240842) has the molecular formula C121H200O32 and a molecular weight of 2166.90 g/mol. Its IUPAC name is [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID162240842
Molecular FormulaC121H200O32
Molecular Weight2166.90 g/mol
Exact Mass2165.40
IUPAC Name[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3(OC(=O)OC(C)(C)C)CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCCC(C)(C)OC(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2
InChIInChI=1S/C31H50O11.C26H42O8.C23H38O5.C21H36O4.C20H34O4/c1-13-27(11,12)20(32)36-28-14-29(40-21(33)37-24(2,3)4)17-30(15-28,41-22(34)38-25(5,6)7)19-31(16-28,18-29)42-23(35)39-26(8,9)10;1-10-23(8,9)18(27)30-24-11-17-12-25(14-24,33-19(28)31-21(2,3)4)16-26(13-17,15-24)34-20(29)32-22(5,6)7;1-7-9-21(5,6)27-19(25)28-23-13-16-10-17(14-23)12-22(11-16,15-23)26-18(24)20(3,4)8-2;1-5-7-8-23-15-24-20-10-16-9-17(11-20)13-21(12-16,14-20)25-18(22)19(3,4)6-2;1-5-7-22-14-23-19-9-15-8-16(10-19)12-20(11-15,13-19)24-17(21)18(3,4)6-2/h13-19H2,1-12H3;17H,10-16H2,1-9H3;16-17H,7-15H2,1-6H3;16-17H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyZWRIFFUNLCRAJH-UHFFFAOYSA-N
XLogP28.34
TPSA381.60 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.90
LogP ≤ 528.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[3-(2-methylbutan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 161467192
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159704404
[3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 159493361
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 58040843
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
1-(butoxymethoxy)adamantane
CID 11310968
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate (CID 162240842) is [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3(OC(=O)OC(C)(C)C)CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCCC(C)(C)OC(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.
What is the InChIKey of [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is ZWRIFFUNLCRAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O11.C26H42O8.C23H38O5.C21H36O4.C20H34O4/c1-13-27(11,12)20(32)36-28-14-29(40-21(33)37-24(2,3)4)17-30(15-28,41-22(34)38-25(5,6)7)19-31(16-28,18-29)42-23(35)39-26(8,9)10;1-10-23(8,9)18(27)30-24-11-17-12-25(14-24,33-19(28)31-21(2,3)4)16-26(13-17,15-24)34-20(29)32-22(5,6)7;1-7-9-21(5,6)27-19(25)28-23-13-16-10-17(14-23)12-22(11-16,15-23)26-18(24)20(3,4)8-2;1-5-7-8-23-15-24-20-10-16-9-17(11-20)13-21(12-16,14-20)25-18(22)19(3,4)6-2;1-5-7-22-14-23-19-9-15-8-16(10-19)12-20(11-15,13-19)24-17(21)18(3,4)6-2/h13-19H2,1-12H3;17H,10-16H2,1-9H3;16-17H,7-15H2,1-6H3;16-17H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3.
What are the key properties of [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?
[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 2166.90 g/mol, XLogP of 28.34, 35 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 162240842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).