[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate

C11H18O2 — CID 13094010

IUPAC[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2(C)C
InChIInChI=1S/C11H18O2/c1-7(12)13-10-6-8-4-5-9(10)11(8,2)3/h8-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyGXLKZPVUUQJBKR-KXUCPTDWSA-N
MW182.26 g/mol
LogP2.37
Rot. Bonds1

About [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate

[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 13094010) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID13094010
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2(C)C
InChIInChI=1S/C11H18O2/c1-7(12)13-10-6-8-4-5-9(10)11(8,2)3/h8-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyGXLKZPVUUQJBKR-KXUCPTDWSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
CID 70809815
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
acetic acid;7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 71385260
[(1R,2R,4S)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfinate
CID 101257267
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 124541868
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
potassium;2,6,6-trimethylbicyclo[3.1.1]heptane;acetate
CID 175847104
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 90709343
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate (CID 13094010) is [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is GXLKZPVUUQJBKR-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(12)13-10-6-8-4-5-9(10)11(8,2)3/h8-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 182.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 13094010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).