(E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one

C17H22O7 — CID 45267170

IUPAC(E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H22O7/c1-23-12-6-3-10(4-7-12)2-5-11(19)8-13-15(20)17(22)16(21)14(9-18)24-13/h2-7,13-18,20-22H,8-9H2,1H3/b5-2+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyFKXCYIJUJPLFPG-VYKJEPLOSA-N
MW338.36 g/mol
LogP-0.49
Rot. Bonds6

About (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one

(E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one (PubChem CID 45267170) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
PubChem CID45267170
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name(E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H22O7/c1-23-12-6-3-10(4-7-12)2-5-11(19)8-13-15(20)17(22)16(21)14(9-18)24-13/h2-7,13-18,20-22H,8-9H2,1H3/b5-2+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyFKXCYIJUJPLFPG-VYKJEPLOSA-N
XLogP-0.49
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one (CID 45267170) is (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one is COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
The InChIKey is FKXCYIJUJPLFPG-VYKJEPLOSA-N. The full InChI is InChI=1S/C17H22O7/c1-23-12-6-3-10(4-7-12)2-5-11(19)8-13-15(20)17(22)16(21)14(9-18)24-13/h2-7,13-18,20-22H,8-9H2,1H3/b5-2+/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
(E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one has a molecular weight of 338.36 g/mol, XLogP of -0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one is sourced from PubChem (CID 45267170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).