[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate

C22H22O4 — CID 10315870

IUPAC[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC=CC[C@H](/C=C/c1ccccc1)OC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C22H22O4/c1-3-10-20(16-15-18-11-6-4-7-12-18)26-22(24)21(25-17(2)23)19-13-8-5-9-14-19/h3-9,11-16,20-21H,1,10H2,2H3/b16-15+/t20-,21+/m1/s1
InChIKeyXHXHKGSBQXOKCS-NHQVPKDKSA-N
MW350.41 g/mol
LogP4.49
Rot. Bonds8

About [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate

[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 10315870) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID10315870
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC=CC[C@H](/C=C/c1ccccc1)OC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C22H22O4/c1-3-10-20(16-15-18-11-6-4-7-12-18)26-22(24)21(25-17(2)23)19-13-8-5-9-14-19/h3-9,11-16,20-21H,1,10H2,2H3/b16-15+/t20-,21+/m1/s1
InChIKeyXHXHKGSBQXOKCS-NHQVPKDKSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 11058683
methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate
CID 44551188
(2-phenoxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 175194257
benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
CID 161019757
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[(3E,5E)-1-hydroxy-6-phenylhexa-3,5-dien-2-yl] acetate
CID 135015279

Frequently Asked Questions

What is the IUPAC name of [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate (CID 10315870) is [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate is C=CC[C@H](/C=C/c1ccccc1)OC(=O)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is XHXHKGSBQXOKCS-NHQVPKDKSA-N. The full InChI is InChI=1S/C22H22O4/c1-3-10-20(16-15-18-11-6-4-7-12-18)26-22(24)21(25-17(2)23)19-13-8-5-9-14-19/h3-9,11-16,20-21H,1,10H2,2H3/b16-15+/t20-,21+/m1/s1.
What are the key properties of [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 350.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 10315870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).