[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate

C21H36O2 — CID 59923297

IUPAC[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@]1(C)CCC23CC1C(C)(C)C2CC[C@H]3C
InChIInChI=1S/C21H36O2/c1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2/h14-16H,8-13H2,1-7H3/t14-,15?,16?,20-,21?/m1/s1
InChIKeyDSBDPGGIQRQMJK-DAOHNTGBSA-N
MW320.52 g/mol
LogP5.60
Rot. Bonds3

About [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate

[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate (PubChem CID 59923297) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
PubChem CID59923297
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@]1(C)CCC23CC1C(C)(C)C2CC[C@H]3C
InChIInChI=1S/C21H36O2/c1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2/h14-16H,8-13H2,1-7H3/t14-,15?,16?,20-,21?/m1/s1
InChIKeyDSBDPGGIQRQMJK-DAOHNTGBSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(1S,2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59038763
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1-dicyclohexylethyl 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
CID 160975242
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
CID 162139534
(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane
CID 90474697
[2-hydroxy-4-[(E)-3-oxo-3-[[(1S,2S,5S,7S,8S)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 174240211
(1R,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
CID 146158844
(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
CID 58602219
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734

Frequently Asked Questions

What is the IUPAC name of [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate?
The IUPAC name of [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate (CID 59923297) is [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@]1(C)CCC23CC1C(C)(C)C2CC[C@H]3C.
What is the InChIKey of [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate?
The InChIKey is DSBDPGGIQRQMJK-DAOHNTGBSA-N. The full InChI is InChI=1S/C21H36O2/c1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2/h14-16H,8-13H2,1-7H3/t14-,15?,16?,20-,21?/m1/s1.
What are the key properties of [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate?
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate has a molecular weight of 320.52 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59923297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).