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

C21H24O8S — CID 89229150

IUPAC(E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
SMILESCOCC1OC(Oc2ccsc2C(=O)/C=C/c2ccc(OC)cc2)C(O)C(O)C1O
InChIInChI=1S/C21H24O8S/c1-26-11-16-17(23)18(24)19(25)21(29-16)28-15-9-10-30-20(15)14(22)8-5-12-3-6-13(27-2)7-4-12/h3-10,16-19,21,23-25H,11H2,1-2H3/b8-5+
InChIKeyVSRRWNVAXSATRD-VMPITWQZSA-N
MW436.48 g/mol
LogP1.49
Rot. Bonds8

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

(E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one (PubChem CID 89229150) has the molecular formula C21H24O8S and a molecular weight of 436.48 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
PubChem CID89229150
Molecular FormulaC21H24O8S
Molecular Weight436.48 g/mol
Exact Mass436.12
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
SMILESCOCC1OC(Oc2ccsc2C(=O)/C=C/c2ccc(OC)cc2)C(O)C(O)C1O
InChIInChI=1S/C21H24O8S/c1-26-11-16-17(23)18(24)19(25)21(29-16)28-15-9-10-30-20(15)14(22)8-5-12-3-6-13(27-2)7-4-12/h3-10,16-19,21,23-25H,11H2,1-2H3/b8-5+
InChIKeyVSRRWNVAXSATRD-VMPITWQZSA-N
XLogP1.49
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
CID 68739070
(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)-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
[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
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
(E)-1-[2-hydroxy-4-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607522
(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 139070112
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
(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
[(2R,3S,4S,5R,6S)-6-(4-acetyl-3-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399258
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
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 24721139

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one is COCC1OC(Oc2ccsc2C(=O)/C=C/c2ccc(OC)cc2)C(O)C(O)C1O.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
The InChIKey is VSRRWNVAXSATRD-VMPITWQZSA-N. The full InChI is InChI=1S/C21H24O8S/c1-26-11-16-17(23)18(24)19(25)21(29-16)28-15-9-10-30-20(15)14(22)8-5-12-3-6-13(27-2)7-4-12/h3-10,16-19,21,23-25H,11H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one has a molecular weight of 436.48 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 89229150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).