(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid

C16H20O6 — CID 53381942

IUPAC(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid
SMILESO=C(O)/C=C(\C[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C16H20O6/c17-9-14-16(21)13(18)8-12(22-14)6-11(7-15(19)20)10-4-2-1-3-5-10/h1-5,7,12-14,16-18,21H,6,8-9H2,(H,19,20)/b11-7+/t12-,13+,14+,16+/m0/s1
InChIKeyXNHMWRXKDMSXKE-RWQLGPRASA-N
MW308.33 g/mol
LogP0.42
Rot. Bonds5

About (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid

(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid (PubChem CID 53381942) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid
PubChem CID53381942
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid
SMILESO=C(O)/C=C(\C[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C16H20O6/c17-9-14-16(21)13(18)8-12(22-14)6-11(7-15(19)20)10-4-2-1-3-5-10/h1-5,7,12-14,16-18,21H,6,8-9H2,(H,19,20)/b11-7+/t12-,13+,14+,16+/m0/s1
InChIKeyXNHMWRXKDMSXKE-RWQLGPRASA-N
XLogP0.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide
CID 53382018
2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide
CID 142342560
6-(2-hydroxyethyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 123931534
2-[(2R,3S,4R)-6-(carboxymethyl)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetic acid
CID 175833212
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
(6S)-6-[(Z)-2-amino-3-(methylamino)prop-2-enyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 166480152
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
[4-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]phenyl]-phenylmethanone
CID 135021118
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid?
The IUPAC name of (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid (CID 53381942) is (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid is O=C(O)/C=C(\C[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid?
The InChIKey is XNHMWRXKDMSXKE-RWQLGPRASA-N. The full InChI is InChI=1S/C16H20O6/c17-9-14-16(21)13(18)8-12(22-14)6-11(7-15(19)20)10-4-2-1-3-5-10/h1-5,7,12-14,16-18,21H,6,8-9H2,(H,19,20)/b11-7+/t12-,13+,14+,16+/m0/s1.
What are the key properties of (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid?
(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid is sourced from PubChem (CID 53381942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).