3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid

C24H18O9 — CID 163097924

IUPAC3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Oc2c(O)cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)O3)cc1
InChIInChI=1S/C24H18O9/c25-15-7-4-13(9-16(15)26)19-10-17(27)22-20(33-19)11-18(28)24(23(22)31)32-14-5-1-12(2-6-14)3-8-21(29)30/h1-9,11,19,25-26,28,31H,10H2,(H,29,30)/t19-/m1/s1
InChIKeySWMNWOAIJQBMDA-LJQANCHMSA-N
MW450.40 g/mol
LogP4.11
Rot. Bonds5

About 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid

3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 163097924) has the molecular formula C24H18O9 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID163097924
Molecular FormulaC24H18O9
Molecular Weight450.40 g/mol
Exact Mass450.10
IUPAC Name3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Oc2c(O)cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)O3)cc1
InChIInChI=1S/C24H18O9/c25-15-7-4-13(9-16(15)26)19-10-17(27)22-20(33-19)11-18(28)24(23(22)31)32-14-5-1-12(2-6-14)3-8-21(29)30/h1-9,11,19,25-26,28,31H,10H2,(H,29,30)/t19-/m1/s1
InChIKeySWMNWOAIJQBMDA-LJQANCHMSA-N
XLogP4.11
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 53461819
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 162858034
[(2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162887181
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 46184560
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate
CID 163025424
(2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one
CID 163022039
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162829940
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 139296586
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one
CID 141443481

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid (CID 163097924) is 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Oc2c(O)cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)O3)cc1.
What is the InChIKey of 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is SWMNWOAIJQBMDA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H18O9/c25-15-7-4-13(9-16(15)26)19-10-17(27)22-20(33-19)11-18(28)24(23(22)31)32-14-5-1-12(2-6-14)3-8-21(29)30/h1-9,11,19,25-26,28,31H,10H2,(H,29,30)/t19-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid?
3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 450.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 163097924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).