1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one

C20H22O8S — CID 68739070

IUPAC1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2sccc2OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C20H22O8S/c1-26-12-4-2-11(3-5-12)13(22)6-7-16-14(8-9-29-16)27-20-19(25)18(24)17(23)15(10-21)28-20/h2-9,15,17-21,23-25H,10H2,1H3
InChIKeyHNEWLYNXNLWCFB-UHFFFAOYSA-N
MW422.46 g/mol
LogP0.83
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one

1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one (PubChem CID 68739070) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
PubChem CID68739070
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Name1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2sccc2OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C20H22O8S/c1-26-12-4-2-11(3-5-12)13(22)6-7-16-14(8-9-29-16)27-20-19(25)18(24)17(23)15(10-21)28-20/h2-9,15,17-21,23-25H,10H2,1H3
InChIKeyHNEWLYNXNLWCFB-UHFFFAOYSA-N
XLogP0.83
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone
CID 158701668
(E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
CID 89229150
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol
CID 139077109
[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 163066711
(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-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one (CID 68739070) is 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2sccc2OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
The InChIKey is HNEWLYNXNLWCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S/c1-26-12-4-2-11(3-5-12)13(22)6-7-16-14(8-9-29-16)27-20-19(25)18(24)17(23)15(10-21)28-20/h2-9,15,17-21,23-25H,10H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one has a molecular weight of 422.46 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 68739070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).