(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C46H72O10 — CID 123538968

IUPAC(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C17H28O2.C16H26O4.C13H18O4/c1-5-16(2,3)15(18)19-17(4)10-11-9-14(17)13-8-6-7-12(11)13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;6-11H,3-5H2,1-2H3
InChIKeyRVWZZBZXOXAHRY-UHFFFAOYSA-N
MW785.07 g/mol
LogP7.87
Rot. Bonds9

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 123538968) has the molecular formula C46H72O10 and a molecular weight of 785.07 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
PubChem CID123538968
Molecular FormulaC46H72O10
Molecular Weight785.07 g/mol
Exact Mass784.51
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C17H28O2.C16H26O4.C13H18O4/c1-5-16(2,3)15(18)19-17(4)10-11-9-14(17)13-8-6-7-12(11)13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;6-11H,3-5H2,1-2H3
InChIKeyRVWZZBZXOXAHRY-UHFFFAOYSA-N
XLogP7.87
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.07
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate with MolForge

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Related Compounds

5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455750
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455754
5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455760
1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455761
7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59343015
7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
CID 59557597
7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
CID 87158338
(3-Hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 90694754
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 90723379
[3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90723483
(3-Hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 90951433
(3-Hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 90982344

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 123538968) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The InChIKey is RVWZZBZXOXAHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C16H26O4.C13H18O4/c1-5-16(2,3)15(18)19-17(4)10-11-9-14(17)13-8-6-7-12(11)13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;6-11H,3-5H2,1-2H3.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 785.07 g/mol, XLogP of 7.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 123538968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).