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

C16H20O7 — CID 45269749

IUPAC(E)-4-(4-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O7/c17-8-13-15(21)16(22)14(20)12(23-13)7-11(19)6-3-9-1-4-10(18)5-2-9/h1-6,12-18,20-22H,7-8H2/b6-3+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyCRGUBQLNLWTCPK-UDKWCLLRSA-N
MW324.33 g/mol
LogP-0.79
Rot. Bonds5

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

(E)-4-(4-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one (PubChem CID 45269749) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (E)-4-(4-hydroxyphenyl)-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-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
PubChem CID45269749
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(E)-4-(4-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O7/c17-8-13-15(21)16(22)14(20)12(23-13)7-11(19)6-3-9-1-4-10(18)5-2-9/h1-6,12-18,20-22H,7-8H2/b6-3+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyCRGUBQLNLWTCPK-UDKWCLLRSA-N
XLogP-0.79
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
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-hydroxyphenyl)-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-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one (CID 45269749) is (E)-4-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one is O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-4-(4-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
The InChIKey is CRGUBQLNLWTCPK-UDKWCLLRSA-N. The full InChI is InChI=1S/C16H20O7/c17-8-13-15(21)16(22)14(20)12(23-13)7-11(19)6-3-9-1-4-10(18)5-2-9/h1-6,12-18,20-22H,7-8H2/b6-3+/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of (E)-4-(4-hydroxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
(E)-4-(4-hydroxyphenyl)-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 324.33 g/mol, XLogP of -0.79, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxyphenyl)-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 45269749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).