[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate

C15H20O5 — CID 134966639

IUPAC[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
SMILESCOc1ccc([C@H](C[C@@H](C)OC(C)=O)OC(C)=O)cc1
InChIInChI=1S/C15H20O5/c1-10(19-11(2)16)9-15(20-12(3)17)13-5-7-14(18-4)8-6-13/h5-8,10,15H,9H2,1-4H3/t10-,15+/m1/s1
InChIKeyPXAVMHXPHDCHPK-BMIGLBTASA-N
MW280.32 g/mol
LogP2.64
Rot. Bonds6

About [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate

[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate (PubChem CID 134966639) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
PubChem CID134966639
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
SMILESCOc1ccc([C@H](C[C@@H](C)OC(C)=O)OC(C)=O)cc1
InChIInChI=1S/C15H20O5/c1-10(19-11(2)16)9-15(20-12(3)17)13-5-7-14(18-4)8-6-13/h5-8,10,15H,9H2,1-4H3/t10-,15+/m1/s1
InChIKeyPXAVMHXPHDCHPK-BMIGLBTASA-N
XLogP2.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
CID 129391786
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
CID 168763649
CID 168763649
[2-iodo-1-(4-methoxyphenyl)propyl] acetate
CID 10947606
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
CID 122519114
[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
CID 67440195
6-(4-methoxyphenyl)heptan-2-one
CID 101408915
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate?
The IUPAC name of [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate (CID 134966639) is [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate?
The canonical SMILES for [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate is COc1ccc([C@H](C[C@@H](C)OC(C)=O)OC(C)=O)cc1.
What is the InChIKey of [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate?
The InChIKey is PXAVMHXPHDCHPK-BMIGLBTASA-N. The full InChI is InChI=1S/C15H20O5/c1-10(19-11(2)16)9-15(20-12(3)17)13-5-7-14(18-4)8-6-13/h5-8,10,15H,9H2,1-4H3/t10-,15+/m1/s1.
What are the key properties of [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate?
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate has a molecular weight of 280.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate is sourced from PubChem (CID 134966639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).