(E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C20H20O9 — CID 163045080

IUPAC(E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20O9/c21-11-4-1-10(2-5-11)3-6-13(23)17-14(24)7-12(22)8-16(17)29-20-19(27)18(26)15(25)9-28-20/h1-8,15,18-22,24-27H,9H2/b6-3+/t15-,18-,19-,20-/m1/s1
InChIKeyYFTPPEJHVJJJMC-ZHFDAXOLSA-N
MW404.37 g/mol
LogP0.52
Rot. Bonds5

About (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 163045080) has the molecular formula C20H20O9 and a molecular weight of 404.37 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID163045080
Molecular FormulaC20H20O9
Molecular Weight404.37 g/mol
Exact Mass404.11
IUPAC Name(E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20O9/c21-11-4-1-10(2-5-11)3-6-13(23)17-14(24)7-12(22)8-16(17)29-20-19(27)18(26)15(25)9-28-20/h1-8,15,18-22,24-27H,9H2/b6-3+/t15-,18-,19-,20-/m1/s1
InChIKeyYFTPPEJHVJJJMC-ZHFDAXOLSA-N
XLogP0.52
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74819242
[(2R,3R,4S,5R,6S)-6-[3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162943297
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74817239
(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 177423068
(E)-1-[4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 130394862
(E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607623
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
CID 174140193
CID 174140193
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163033735
(E)-3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607612
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162993473

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 163045080) is (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is YFTPPEJHVJJJMC-ZHFDAXOLSA-N. The full InChI is InChI=1S/C20H20O9/c21-11-4-1-10(2-5-11)3-6-13(23)17-14(24)7-12(22)8-16(17)29-20-19(27)18(26)15(25)9-28-20/h1-8,15,18-22,24-27H,9H2/b6-3+/t15-,18-,19-,20-/m1/s1.
What are the key properties of (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 404.37 g/mol, XLogP of 0.52, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 163045080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).