2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate

C123H194O24 — CID 160669214

IUPAC2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C14CC5CC(CC(C5)C1)C4)(C3)C2.CCC(C)(C)OC(=O)C12CC3CC(OC(=O)C(C)(C)CC)(CC(C1)C3=O)C2.CCC1(OC(=O)C23CC4CC(O)(CC(OC(=O)C(C)(C)CC)(C4)C2)C3)CCCC1
InChIInChI=1S/C30H46O4.C26H42O6.C24H38O5.C22H34O5.C21H34O4/c1-6-26(2,3)24(31)34-30-16-22-10-23(17-30)12-28(11-22,18-30)25(32)33-27(4,5)29-13-19-7-20(14-29)9-21(8-19)15-29;1-10-23(8,9)18(27)32-26-13-17-11-24(15-26,19(28)30-21(2,3)4)14-25(12-17,16-26)20(29)31-22(5,6)7;1-5-20(3,4)18(25)28-24-13-17-11-21(15-24,14-22(27,12-17)16-24)19(26)29-23(6-2)9-7-8-10-23;1-7-19(3,4)17(24)27-22-11-14-9-21(13-22,10-15(12-22)16(14)23)18(25)26-20(5,6)8-2;1-7-19(5,6)16(22)25-21-11-14-8-15(12-21)10-20(9-14,13-21)17(23)24-18(2,3)4/h19-23H,6-18H2,1-5H3;17H,10-16H2,1-9H3;17,27H,5-16H2,1-4H3;14-15H,7-13H2,1-6H3;14-15H,7-13H2,1-6H3
InChIKeyRMSAFTSLRGTEBP-UHFFFAOYSA-N
MW2056.88 g/mol
LogP25.75
Rot. Bonds27

About 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate

2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate (PubChem CID 160669214) has the molecular formula C123H194O24 and a molecular weight of 2056.88 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate
PubChem CID160669214
Molecular FormulaC123H194O24
Molecular Weight2056.88 g/mol
Exact Mass2055.40
IUPAC Name2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C14CC5CC(CC(C5)C1)C4)(C3)C2.CCC(C)(C)OC(=O)C12CC3CC(OC(=O)C(C)(C)CC)(CC(C1)C3=O)C2.CCC1(OC(=O)C23CC4CC(O)(CC(OC(=O)C(C)(C)CC)(C4)C2)C3)CCCC1
InChIInChI=1S/C30H46O4.C26H42O6.C24H38O5.C22H34O5.C21H34O4/c1-6-26(2,3)24(31)34-30-16-22-10-23(17-30)12-28(11-22,18-30)25(32)33-27(4,5)29-13-19-7-20(14-29)9-21(8-19)15-29;1-10-23(8,9)18(27)32-26-13-17-11-24(15-26,19(28)30-21(2,3)4)14-25(12-17,16-26)20(29)31-22(5,6)7;1-5-20(3,4)18(25)28-24-13-17-11-21(15-24,14-22(27,12-17)16-24)19(26)29-23(6-2)9-7-8-10-23;1-7-19(3,4)17(24)27-22-11-14-9-21(13-22,10-15(12-22)16(14)23)18(25)26-20(5,6)8-2;1-7-19(5,6)16(22)25-21-11-14-8-15(12-21)10-20(9-14,13-21)17(23)24-18(2,3)4/h19-23H,6-18H2,1-5H3;17H,10-16H2,1-9H3;17,27H,5-16H2,1-4H3;14-15H,7-13H2,1-6H3;14-15H,7-13H2,1-6H3
InChIKeyRMSAFTSLRGTEBP-UHFFFAOYSA-N
XLogP25.75
TPSA326.60 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002056.88
LogP ≤ 525.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 158933450
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158165158
ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate
CID 71176516
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 162069874
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 91128936
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[1-(2,3-dimethylbutan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-(2,3-dimethylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;[4-(2-methylbutan-2-yloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(2,3,3-trimethylbutan-2-yloxy)ethyl] 2,2-dimethylbutanoate
CID 160903566
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 159544721
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
CID 91346549
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 161052550

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate (CID 160669214) is 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C14CC5CC(CC(C5)C1)C4)(C3)C2.CCC(C)(C)OC(=O)C12CC3CC(OC(=O)C(C)(C)CC)(CC(C1)C3=O)C2.CCC1(OC(=O)C23CC4CC(O)(CC(OC(=O)C(C)(C)CC)(C4)C2)C3)CCCC1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate?
The InChIKey is RMSAFTSLRGTEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4.C26H42O6.C24H38O5.C22H34O5.C21H34O4/c1-6-26(2,3)24(31)34-30-16-22-10-23(17-30)12-28(11-22,18-30)25(32)33-27(4,5)29-13-19-7-20(14-29)9-21(8-19)15-29;1-10-23(8,9)18(27)32-26-13-17-11-24(15-26,19(28)30-21(2,3)4)14-25(12-17,16-26)20(29)31-22(5,6)7;1-5-20(3,4)18(25)28-24-13-17-11-21(15-24,14-22(27,12-17)16-24)19(26)29-23(6-2)9-7-8-10-23;1-7-19(3,4)17(24)27-22-11-14-9-21(13-22,10-15(12-22)16(14)23)18(25)26-20(5,6)8-2;1-7-19(5,6)16(22)25-21-11-14-8-15(12-21)10-20(9-14,13-21)17(23)24-18(2,3)4/h19-23H,6-18H2,1-5H3;17H,10-16H2,1-9H3;17,27H,5-16H2,1-4H3;14-15H,7-13H2,1-6H3;14-15H,7-13H2,1-6H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate?
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate has a molecular weight of 2056.88 g/mol, XLogP of 25.75, 27 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate is sourced from PubChem (CID 160669214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).