ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate

C17H22O4 — CID 11392142

IUPACethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
SMILESCCOC(=O)C[C@H](OC(C)=O)[C@H](C)/C=C/c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-20-17(19)12-16(21-14(3)18)13(2)10-11-15-8-6-5-7-9-15/h5-11,13,16H,4,12H2,1-3H3/b11-10+/t13-,16+/m1/s1
InChIKeyJWTYHTMUMAEEMA-LAXYTXAUSA-N
MW290.36 g/mol
LogP3.22
Rot. Bonds7

About ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate

ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate (PubChem CID 11392142) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
PubChem CID11392142
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
SMILESCCOC(=O)C[C@H](OC(C)=O)[C@H](C)/C=C/c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-20-17(19)12-16(21-14(3)18)13(2)10-11-15-8-6-5-7-9-15/h5-11,13,16H,4,12H2,1-3H3/b11-10+/t13-,16+/m1/s1
InChIKeyJWTYHTMUMAEEMA-LAXYTXAUSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl acetate;stilbene
CID 159556390
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
ethyl 5-phenyl-3-triethylstannyloxypent-4-enoate
CID 71320891
ethyl 3-oxobutanoate;1-phenylethyl acetate
CID 159161470
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
ethyl (E)-2-[dimethyl(propan-2-yloxy)silyl]-4-phenylbut-3-enoate
CID 10494896
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate?
The IUPAC name of ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate (CID 11392142) is ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate.
What is the SMILES notation for ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate?
The canonical SMILES for ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate is CCOC(=O)C[C@H](OC(C)=O)[C@H](C)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate?
The InChIKey is JWTYHTMUMAEEMA-LAXYTXAUSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-20-17(19)12-16(21-14(3)18)13(2)10-11-15-8-6-5-7-9-15/h5-11,13,16H,4,12H2,1-3H3/b11-10+/t13-,16+/m1/s1.
What are the key properties of ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate?
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate is sourced from PubChem (CID 11392142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).