[(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate

C17H18O5 — CID 101058617

IUPAC[(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate
SMILESCOc1ccc(C2=C[C@@H]3C(=O)O[C@H]2C[C@H]3COC(C)=O)cc1
InChIInChI=1S/C17H18O5/c1-10(18)21-9-12-7-16-14(8-15(12)17(19)22-16)11-3-5-13(20-2)6-4-11/h3-6,8,12,15-16H,7,9H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyLHMLHHIGCINTQA-RCBQFDQVSA-N
MW302.33 g/mol
LogP2.20
Rot. Bonds4

About [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate

[(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate (PubChem CID 101058617) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate
PubChem CID101058617
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name[(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate
SMILESCOc1ccc(C2=C[C@@H]3C(=O)O[C@H]2C[C@H]3COC(C)=O)cc1
InChIInChI=1S/C17H18O5/c1-10(18)21-9-12-7-16-14(8-15(12)17(19)22-16)11-3-5-13(20-2)6-4-11/h3-6,8,12,15-16H,7,9H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyLHMLHHIGCINTQA-RCBQFDQVSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate
CID 10806548
[(2R,6R)-2-(4-methoxyphenoxy)-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305566
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate
CID 101238944
[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate
CID 155882877
[(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate
CID 23257507
5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazolidin-2-one
CID 82367269
1-[2-cyclohexyl-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 171982109
5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one
CID 23250319
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate?
The IUPAC name of [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate (CID 101058617) is [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate?
The canonical SMILES for [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate is COc1ccc(C2=C[C@@H]3C(=O)O[C@H]2C[C@H]3COC(C)=O)cc1.
What is the InChIKey of [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate?
The InChIKey is LHMLHHIGCINTQA-RCBQFDQVSA-N. The full InChI is InChI=1S/C17H18O5/c1-10(18)21-9-12-7-16-14(8-15(12)17(19)22-16)11-3-5-13(20-2)6-4-11/h3-6,8,12,15-16H,7,9H2,1-2H3/t12-,15-,16-/m0/s1.
What are the key properties of [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate?
[(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate has a molecular weight of 302.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate is sourced from PubChem (CID 101058617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).