methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate

C13H20O3 — CID 99959432

IUPACmethyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H20O3/c1-12(2)9-5-6-13(12,3)11(15)8(9)7-10(14)16-4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1
InChIKeyWHYSLOGCGQAEHL-MWODSPESSA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds2

About methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate

methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 99959432) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID99959432
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H20O3/c1-12(2)9-5-6-13(12,3)11(15)8(9)7-10(14)16-4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1
InChIKeyWHYSLOGCGQAEHL-MWODSPESSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
CID 98102336
(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 7054562
N-(4-methylphenyl)-2-[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124527951
(1R,3R,4R)-1,7,7-trimethyl-3-propylbicyclo[2.2.1]heptan-2-one
CID 7053598
(1R,3R,4R)-3-(ethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053601
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate
CID 163138183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate (CID 99959432) is methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate is COC(=O)C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is WHYSLOGCGQAEHL-MWODSPESSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)9-5-6-13(12,3)11(15)8(9)7-10(14)16-4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1.
What are the key properties of methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 99959432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).