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

C20H28O5 — CID 155567424

IUPAC[(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]([C@H](C)C(C)=O)[C@@H](C)c1ccc(CO)cc1/C=C/CO
InChIInChI=1S/C20H28O5/c1-5-19(24)25-20(13(2)15(4)23)14(3)18-9-8-16(12-22)11-17(18)7-6-10-21/h6-9,11,13-14,20-22H,5,10,12H2,1-4H3/b7-6+/t13-,14+,20+/m1/s1
InChIKeyKXWCDNGXRAPJLE-XSMXVWRTSA-N
MW348.44 g/mol
LogP2.83
Rot. Bonds9

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

[(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate (PubChem CID 155567424) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate
PubChem CID155567424
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]([C@H](C)C(C)=O)[C@@H](C)c1ccc(CO)cc1/C=C/CO
InChIInChI=1S/C20H28O5/c1-5-19(24)25-20(13(2)15(4)23)14(3)18-9-8-16(12-22)11-17(18)7-6-10-21/h6-9,11,13-14,20-22H,5,10,12H2,1-4H3/b7-6+/t13-,14+,20+/m1/s1
InChIKeyKXWCDNGXRAPJLE-XSMXVWRTSA-N
XLogP2.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
The IUPAC name of [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate (CID 155567424) is [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate.
What is the SMILES notation for [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
The canonical SMILES for [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate is CCC(=O)O[C@@H]([C@H](C)C(C)=O)[C@@H](C)c1ccc(CO)cc1/C=C/CO.
What is the InChIKey of [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
The InChIKey is KXWCDNGXRAPJLE-XSMXVWRTSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-19(24)25-20(13(2)15(4)23)14(3)18-9-8-16(12-22)11-17(18)7-6-10-21/h6-9,11,13-14,20-22H,5,10,12H2,1-4H3/b7-6+/t13-,14+,20+/m1/s1.
What are the key properties of [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate?
[(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate has a molecular weight of 348.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-5-oxohexan-3-yl] propanoate is sourced from PubChem (CID 155567424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).