1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone

C17H22O4 — CID 122183183

IUPAC1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@@]1(Cc2ccc(C)cc2)CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C17H22O4/c1-12-5-7-14(8-6-12)11-17(13(2)18)10-9-15(3)19-16(17,4)21-20-15/h5-8H,9-11H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyMKUJUVAEOGCHON-BBWFWOEESA-N
MW290.36 g/mol
LogP3.32
Rot. Bonds3

About 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone

1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone (PubChem CID 122183183) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
PubChem CID122183183
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@@]1(Cc2ccc(C)cc2)CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C17H22O4/c1-12-5-7-14(8-6-12)11-17(13(2)18)10-9-15(3)19-16(17,4)21-20-15/h5-8H,9-11H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyMKUJUVAEOGCHON-BBWFWOEESA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1r,2r,5s)-2-Benzyl-1,5-dimethyl-6,7,8-trioxa-bicyclo[3.2.1]octan-2-yl]ethanone
CID 122183197
4-(7-Benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo-[2.2.1]heptan-7-yl)butan-2-one
CID 90480117
4-[1,4-Dimethyl-7-(4-methylbenzyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one
CID 90480118
1-[(1r,2s,5s)-2-Benzyl-1,5-dimethyl-6,7,8-trioxa-bicyclo[3.2.1]octan-2-yl]ethanone
CID 122183179
1-[(1r,2r,5s)-1,5-Dimethyl-2-(4-methylbenzyl)-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
CID 122183182
1-[(1r,2r,5s)-2-(4-Chlorobenzyl)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
CID 122183185
1-[(1r,2s,5s)-2-(4-Chlorobenzyl)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
CID 122183186
1-[(1r,2r,5s)-2-(4-Bromobenzyl)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
CID 122183187
1-[(1r,2s,5s)-2-(4-Bromobenzyl)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
CID 122183188
2,2,5-Trimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione
CID 59229031
methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 139183383
methyl (1R,4R,5R,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 139183384

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The IUPAC name of 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone (CID 122183183) is 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone is CC(=O)[C@@]1(Cc2ccc(C)cc2)CC[C@]2(C)OO[C@@]1(C)O2.
What is the InChIKey of 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The InChIKey is MKUJUVAEOGCHON-BBWFWOEESA-N. The full InChI is InChI=1S/C17H22O4/c1-12-5-7-14(8-6-12)11-17(13(2)18)10-9-15(3)19-16(17,4)21-20-15/h5-8H,9-11H2,1-4H3/t15-,16+,17-/m0/s1.
What are the key properties of 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S)-1,5-dimethyl-2-[(4-methylphenyl)methyl]-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone is sourced from PubChem (CID 122183183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).