[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate

C12H20O2 — CID 91752707

IUPAC[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H20O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h7,9-11H,5-6H2,1-4H3/t7-,9+,10-,11+/m0/s1
InChIKeySJTUFGGNSOBUCB-CDEVMZEPSA-N
MW196.29 g/mol
LogP2.62
Rot. Bonds1

About [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate

[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate (PubChem CID 91752707) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
PubChem CID91752707
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H20O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h7,9-11H,5-6H2,1-4H3/t7-,9+,10-,11+/m0/s1
InChIKeySJTUFGGNSOBUCB-CDEVMZEPSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate with MolForge

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Related Compounds

[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1S,4S)-4-fluoro-2-methylcyclopentyl] acetate
CID 126664181
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
CID 169294456
(1S,4R)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 175710534
(1S,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 131134241
(1S,2S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 102239210
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate
CID 85289615
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate?
The IUPAC name of [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate (CID 91752707) is [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate?
The canonical SMILES for [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@H](C)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate?
The InChIKey is SJTUFGGNSOBUCB-CDEVMZEPSA-N. The full InChI is InChI=1S/C12H20O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h7,9-11H,5-6H2,1-4H3/t7-,9+,10-,11+/m0/s1.
What are the key properties of [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate?
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate has a molecular weight of 196.29 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate is sourced from PubChem (CID 91752707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).