(E)-1-[(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]-4-phenylbut-3-en-2-one

C22H30O11 — CID 45273185

IUPAC(E)-1-[(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]-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O11/c23-9-14-17(27)18(28)20(30)22(32-14)33-21-15(10-24)31-13(16(26)19(21)29)8-12(25)7-6-11-4-2-1-3-5-11/h1-7,13-24,26-30H,8-10H2/b7-6+/t13-,14+,15+,16-,17+,18-,19+,20+,21+,22-/m0/s1
InChIKeyBLAPMHQCGJOUOM-WGLPGVLQSA-N
MW470.47 g/mol
LogP-2.67
Rot. Bonds8

About (E)-1-[(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]-4-phenylbut-3-en-2-one

(E)-1-[(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]-4-phenylbut-3-en-2-one (PubChem CID 45273185) has the molecular formula C22H30O11 and a molecular weight of 470.47 g/mol. Its IUPAC name is (E)-1-[(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]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(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]-4-phenylbut-3-en-2-one
PubChem CID45273185
Molecular FormulaC22H30O11
Molecular Weight470.47 g/mol
Exact Mass470.18
IUPAC Name(E)-1-[(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]-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O11/c23-9-14-17(27)18(28)20(30)22(32-14)33-21-15(10-24)31-13(16(26)19(21)29)8-12(25)7-6-11-4-2-1-3-5-11/h1-7,13-24,26-30H,8-10H2/b7-6+/t13-,14+,15+,16-,17+,18-,19+,20+,21+,22-/m0/s1
InChIKeyBLAPMHQCGJOUOM-WGLPGVLQSA-N
XLogP-2.67
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.47
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-1-[(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]-4-phenylbut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(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]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-[(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]-4-phenylbut-3-en-2-one (CID 45273185) is (E)-1-[(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]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[(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]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-[(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]-4-phenylbut-3-en-2-one is O=C(/C=C/c1ccccc1)C[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-1-[(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]-4-phenylbut-3-en-2-one?
The InChIKey is BLAPMHQCGJOUOM-WGLPGVLQSA-N. The full InChI is InChI=1S/C22H30O11/c23-9-14-17(27)18(28)20(30)22(32-14)33-21-15(10-24)31-13(16(26)19(21)29)8-12(25)7-6-11-4-2-1-3-5-11/h1-7,13-24,26-30H,8-10H2/b7-6+/t13-,14+,15+,16-,17+,18-,19+,20+,21+,22-/m0/s1.
What are the key properties of (E)-1-[(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]-4-phenylbut-3-en-2-one?
(E)-1-[(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]-4-phenylbut-3-en-2-one has a molecular weight of 470.47 g/mol, XLogP of -2.67, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(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]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 45273185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).