[(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate

C20H28O4 — CID 38354501

IUPAC[(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]([C@H](C)C(C)=O)[C@@H](C)c1ccc(C)cc1/C=C/CO
InChIInChI=1S/C20H28O4/c1-6-19(23)24-20(14(3)16(5)22)15(4)18-10-9-13(2)12-17(18)8-7-11-21/h7-10,12,14-15,20-21H,6,11H2,1-5H3/b8-7+/t14-,15+,20+/m1/s1
InChIKeyMIXMRTZVGMGBIC-PHYBXGOISA-N
MW332.44 g/mol
LogP3.65
Rot. Bonds8

About [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate

[(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate (PubChem CID 38354501) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate
PubChem CID38354501
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]([C@H](C)C(C)=O)[C@@H](C)c1ccc(C)cc1/C=C/CO
InChIInChI=1S/C20H28O4/c1-6-19(23)24-20(14(3)16(5)22)15(4)18-10-9-13(2)12-17(18)8-7-11-21/h7-10,12,14-15,20-21H,6,11H2,1-5H3/b8-7+/t14-,15+,20+/m1/s1
InChIKeyMIXMRTZVGMGBIC-PHYBXGOISA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
The IUPAC name of [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate (CID 38354501) is [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate.
What is the SMILES notation for [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
The canonical SMILES for [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate is CCC(=O)O[C@@H]([C@H](C)C(C)=O)[C@@H](C)c1ccc(C)cc1/C=C/CO.
What is the InChIKey of [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
The InChIKey is MIXMRTZVGMGBIC-PHYBXGOISA-N. The full InChI is InChI=1S/C20H28O4/c1-6-19(23)24-20(14(3)16(5)22)15(4)18-10-9-13(2)12-17(18)8-7-11-21/h7-10,12,14-15,20-21H,6,11H2,1-5H3/b8-7+/t14-,15+,20+/m1/s1.
What are the key properties of [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
[(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate has a molecular weight of 332.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-4-methyl-5-oxohexan-3-yl] propanoate is sourced from PubChem (CID 38354501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).