[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C25H18O10 — CID 54482449

IUPAC[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C25H18O10/c1-33-19-8-12(2-5-16(19)28)3-7-21(31)35-25-23(32)22-18(30)10-14(26)11-20(22)34-24(25)13-4-6-15(27)17(29)9-13/h2-11,26-30H,1H3
InChIKeyXPYRSZOGAGOQLP-UHFFFAOYSA-N
MW478.41 g/mol
LogP3.62
Rot. Bonds5

About [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 54482449) has the molecular formula C25H18O10 and a molecular weight of 478.41 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID54482449
Molecular FormulaC25H18O10
Molecular Weight478.41 g/mol
Exact Mass478.09
IUPAC Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C25H18O10/c1-33-19-8-12(2-5-16(19)28)3-7-21(31)35-25-23(32)22-18(30)10-14(26)11-20(22)34-24(25)13-4-6-15(27)17(29)9-13/h2-11,26-30H,1H3
InChIKeyXPYRSZOGAGOQLP-UHFFFAOYSA-N
XLogP3.62
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 75251374
5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one
CID 56641636
[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74978234
[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162990407
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 44584780
[6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 58652790
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162848849
[6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74943526
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
[(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163059546

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 54482449) is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)ccc1O.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is XPYRSZOGAGOQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O10/c1-33-19-8-12(2-5-16(19)28)3-7-21(31)35-25-23(32)22-18(30)10-14(26)11-20(22)34-24(25)13-4-6-15(27)17(29)9-13/h2-11,26-30H,1H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 478.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 54482449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).