5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one

C31H28O14 — CID 66974828

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(C=CC(=O)C(O)[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C31H28O14/c1-42-20-10-13(2-8-17(20)34)3-9-18(35)23(37)29-26(40)25(39)27(41)31(44-29)45-30-24(38)22-19(36)11-16(33)12-21(22)43-28(30)14-4-6-15(32)7-5-14/h2-12,23,25-27,29,31-34,36-37,39-41H,1H3/t23?,25-,26-,27+,29+,31-/m0/s1
InChIKeyLITUXWYPZJHVDG-POGXGBJNSA-N
MW624.55 g/mol
LogP1.12
Rot. Bonds8

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one (PubChem CID 66974828) has the molecular formula C31H28O14 and a molecular weight of 624.55 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
PubChem CID66974828
Molecular FormulaC31H28O14
Molecular Weight624.55 g/mol
Exact Mass624.15
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(C=CC(=O)C(O)[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C31H28O14/c1-42-20-10-13(2-8-17(20)34)3-9-18(35)23(37)29-26(40)25(39)27(41)31(44-29)45-30-24(38)22-19(36)11-16(33)12-21(22)43-28(30)14-4-6-15(32)7-5-14/h2-12,23,25-27,29,31-34,36-37,39-41H,1H3/t23?,25-,26-,27+,29+,31-/m0/s1
InChIKeyLITUXWYPZJHVDG-POGXGBJNSA-N
XLogP1.12
TPSA236.81 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 51.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
CID 67999833
[(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
5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one
CID 56641636
[2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 73109219
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5491630
[(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
[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
[(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102241060
(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990661
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
3-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74982343

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one (CID 66974828) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one is COc1cc(C=CC(=O)C(O)[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?
The InChIKey is LITUXWYPZJHVDG-POGXGBJNSA-N. The full InChI is InChI=1S/C31H28O14/c1-42-20-10-13(2-8-17(20)34)3-9-18(35)23(37)29-26(40)25(39)27(41)31(44-29)45-30-24(38)22-19(36)11-16(33)12-21(22)43-28(30)14-4-6-15(32)7-5-14/h2-12,23,25-27,29,31-34,36-37,39-41H,1H3/t23?,25-,26-,27+,29+,31-/m0/s1.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 624.55 g/mol, XLogP of 1.12, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 66974828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).