[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate

C22H26O3 — CID 102467278

IUPAC[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H26O3/c1-3-20(25-21(23)4-2)19(16-15-17-11-7-5-8-12-17)22(24)18-13-9-6-10-14-18/h5-16,19-20,22,24H,3-4H2,1-2H3/b16-15+/t19-,20+,22+/m0/s1
InChIKeyBNTCDYSSRCHZBD-HMHISHPUSA-N
MW338.45 g/mol
LogP4.78
Rot. Bonds8

About [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate

[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate (PubChem CID 102467278) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate.

Molecular Properties

Compound Name[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate
PubChem CID102467278
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H26O3/c1-3-20(25-21(23)4-2)19(16-15-17-11-7-5-8-12-17)22(24)18-13-9-6-10-14-18/h5-16,19-20,22,24H,3-4H2,1-2H3/b16-15+/t19-,20+,22+/m0/s1
InChIKeyBNTCDYSSRCHZBD-HMHISHPUSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate
CID 102467280
[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
CID 102467284
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
2-phenylethenyl propanoate
CID 15502186
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethanol;1-phenylethyl propanoate
CID 175279617
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
1-phenylpropan-1-ol;3-phenylprop-2-enoic acid
CID 174889683
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate?
The IUPAC name of [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate (CID 102467278) is [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate.
What is the SMILES notation for [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate?
The canonical SMILES for [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate is CCC(=O)O[C@H](CC)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate?
The InChIKey is BNTCDYSSRCHZBD-HMHISHPUSA-N. The full InChI is InChI=1S/C22H26O3/c1-3-20(25-21(23)4-2)19(16-15-17-11-7-5-8-12-17)22(24)18-13-9-6-10-14-18/h5-16,19-20,22,24H,3-4H2,1-2H3/b16-15+/t19-,20+,22+/m0/s1.
What are the key properties of [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate?
[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate has a molecular weight of 338.45 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate is sourced from PubChem (CID 102467278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).