[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate

C15H18O8 — CID 40626559

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-5-8-3-1-2-4-9(8)17/h1-6,10,12-17,19-21H,7H2/b6-5+/t10-,12-,13+,14-,15+/m1/s1
InChIKeyKDNJTHIKZATBIB-HKIVJWRYSA-N
MW326.30 g/mol
LogP-1.25
Rot. Bonds4

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate (PubChem CID 40626559) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
PubChem CID40626559
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-5-8-3-1-2-4-9(8)17/h1-6,10,12-17,19-21H,7H2/b6-5+/t10-,12-,13+,14-,15+/m1/s1
InChIKeyKDNJTHIKZATBIB-HKIVJWRYSA-N
XLogP-1.25
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 77395583
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163009987
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
CID 177418519
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
CID 102422241
[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoyloxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 75079345

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate (CID 40626559) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate?
The InChIKey is KDNJTHIKZATBIB-HKIVJWRYSA-N. The full InChI is InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-5-8-3-1-2-4-9(8)17/h1-6,10,12-17,19-21H,7H2/b6-5+/t10-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate has a molecular weight of 326.30 g/mol, XLogP of -1.25, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 40626559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).