[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate

C13H20O3 — CID 101126195

IUPAC[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H]2CC(=O)[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O3/c1-5-11(15)16-10-7-8-6-9(14)13(10,4)12(8,2)3/h8,10H,5-7H2,1-4H3/t8-,10-,13+/m0/s1
InChIKeyXOXZUIRNQWHORW-GMOODISLSA-N
MW224.30 g/mol
LogP2.33
Rot. Bonds2

About [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate

[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate (PubChem CID 101126195) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate.

Molecular Properties

Compound Name[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate
PubChem CID101126195
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H]2CC(=O)[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O3/c1-5-11(15)16-10-7-8-6-9(14)13(10,4)12(8,2)3/h8,10H,5-7H2,1-4H3/t8-,10-,13+/m0/s1
InChIKeyXOXZUIRNQWHORW-GMOODISLSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate with MolForge

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Related Compounds

(1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl) propanoate
CID 170691195
(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23310004
6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4737082
[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate
CID 155761544
(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
CID 54433697
(2,5-dioxopyrrolidin-3-yl) propanoate;propanoyl chloride
CID 88721873
[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99574142
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
(3-oxocyclopentyl) propanoate
CID 91481341
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
(4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate
CID 163426149
ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
CID 69021781

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate?
The IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate (CID 101126195) is [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate.
What is the SMILES notation for [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate?
The canonical SMILES for [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate is CCC(=O)O[C@H]1C[C@@H]2CC(=O)[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate?
The InChIKey is XOXZUIRNQWHORW-GMOODISLSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-11(15)16-10-7-8-6-9(14)13(10,4)12(8,2)3/h8,10H,5-7H2,1-4H3/t8-,10-,13+/m0/s1.
What are the key properties of [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate?
[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate is sourced from PubChem (CID 101126195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).