tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane

C44H82O9 — CID 162217763

IUPACtert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
SMILESC.C.C.C.CCC(C)C(=O)OC12CC3CC(C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCOC(C)=O
InChIInChI=1S/C21H34O4.C15H24O3.C4H8O2.4CH4/c1-7-14(2)16(22)24-21-10-15-8-19(6,12-21)11-20(9-15,13-21)17(23)25-18(3,4)5;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-6-4(2)5;;;;/h14-15H,7-13H2,1-6H3;10-12,17H,3-9H2,1-2H3;3H2,1-2H3;4*1H4
InChIKeyZTRWHDZMOMXSGJ-UHFFFAOYSA-N
MW755.13 g/mol
LogP10.42
Rot. Bonds8

About tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane

tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane (PubChem CID 162217763) has the molecular formula C44H82O9 and a molecular weight of 755.13 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
PubChem CID162217763
Molecular FormulaC44H82O9
Molecular Weight755.13 g/mol
Exact Mass754.60
IUPAC Nametert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
SMILESC.C.C.C.CCC(C)C(=O)OC12CC3CC(C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCOC(C)=O
InChIInChI=1S/C21H34O4.C15H24O3.C4H8O2.4CH4/c1-7-14(2)16(22)24-21-10-15-8-19(6,12-21)11-20(9-15,13-21)17(23)25-18(3,4)5;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-6-4(2)5;;;;/h14-15H,7-13H2,1-6H3;10-12,17H,3-9H2,1-2H3;3H2,1-2H3;4*1H4
InChIKeyZTRWHDZMOMXSGJ-UHFFFAOYSA-N
XLogP10.42
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.13
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
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
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2,2-dimethylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate
CID 161421383
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane?
The IUPAC name of tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane (CID 162217763) is tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane.
What is the SMILES notation for tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane?
The canonical SMILES for tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane is C.C.C.C.CCC(C)C(=O)OC12CC3CC(C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCOC(C)=O.
What is the InChIKey of tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane?
The InChIKey is ZTRWHDZMOMXSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4.C15H24O3.C4H8O2.4CH4/c1-7-14(2)16(22)24-21-10-15-8-19(6,12-21)11-20(9-15,13-21)17(23)25-18(3,4)5;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-6-4(2)5;;;;/h14-15H,7-13H2,1-6H3;10-12,17H,3-9H2,1-2H3;3H2,1-2H3;4*1H4.
What are the key properties of tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane?
tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane has a molecular weight of 755.13 g/mol, XLogP of 10.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane is sourced from PubChem (CID 162217763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).