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

C16H20O8 — CID 162952071

IUPAC4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H20O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h2-6,12-17,19-22H,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyMUEZIDNXMWEAOM-IBEHDNSVSA-N
MW340.33 g/mol
LogP-0.83
Rot. Bonds5

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

4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one (PubChem CID 162952071) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
PubChem CID162952071
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H20O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h2-6,12-17,19-22H,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyMUEZIDNXMWEAOM-IBEHDNSVSA-N
XLogP-0.83
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 78112548
(E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one
CID 130234862
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013
3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162870353
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 90658969
(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-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162983717
1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one
CID 162915698
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 10983454

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one?
The IUPAC name of 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one (CID 162952071) is 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one.
What is the SMILES notation for 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one?
The canonical SMILES for 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one is CC(=O)C=Cc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one?
The InChIKey is MUEZIDNXMWEAOM-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H20O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h2-6,12-17,19-22H,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one?
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 340.33 g/mol, XLogP of -0.83, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 162952071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).