(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H18O3 — CID 25140882

IUPAC(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOCC1=C[C@@H]2O[C@@]1(C)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C12H18O3/c1-7-10-5-9(6-14-4)12(3,15-10)8(2)11(7)13/h5,7-8,10H,6H2,1-4H3/t7-,8-,10+,12+/m1/s1
InChIKeyFGGPLTCKXGCUAY-LBRZWBMMSA-N
MW210.27 g/mol
LogP1.57
Rot. Bonds2

About (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 25140882) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID25140882
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOCC1=C[C@@H]2O[C@@]1(C)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C12H18O3/c1-7-10-5-9(6-14-4)12(3,15-10)8(2)11(7)13/h5,7-8,10H,6H2,1-4H3/t7-,8-,10+,12+/m1/s1
InChIKeyFGGPLTCKXGCUAY-LBRZWBMMSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102146970
(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 152857339
(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 177494688
6-(methoxymethyl)-4-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 54323265
(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11459748
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 10872240
3-(methoxymethyl)-2,2-dimethyloxirane
CID 12723336
[(1S,2R,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101158049
(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 44518700
cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975794
(1S,2S,4S,5R,6S,7R)-5-(methoxymethoxy)-1,4-dimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione
CID 158103721

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 25140882) is (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is COCC1=C[C@@H]2O[C@@]1(C)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FGGPLTCKXGCUAY-LBRZWBMMSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-10-5-9(6-14-4)12(3,15-10)8(2)11(7)13/h5,7-8,10H,6H2,1-4H3/t7-,8-,10+,12+/m1/s1.
What are the key properties of (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 25140882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).