5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one

C36H28O15 — CID 101140882

IUPAC5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C36H28O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,30,32-33,36-41,43-44,46-47H,13H2/t25-,30-,32+,33-,36-/m1/s1
InChIKeyQTILXNLMRCTSIZ-LIBZYPLVSA-N
MW700.61 g/mol
LogP2.61
Rot. Bonds6

About 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one

5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 101140882) has the molecular formula C36H28O15 and a molecular weight of 700.61 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID101140882
Molecular FormulaC36H28O15
Molecular Weight700.61 g/mol
Exact Mass700.14
IUPAC Name5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C36H28O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,30,32-33,36-41,43-44,46-47H,13H2/t25-,30-,32+,33-,36-/m1/s1
InChIKeyQTILXNLMRCTSIZ-LIBZYPLVSA-N
XLogP2.61
TPSA260.95 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.61
LogP ≤ 52.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521834
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 86326415
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162976465
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
8-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 130234050
3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162832348
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 100903569
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 91528215
5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163059734
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one (CID 101140882) is 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one is O=c1c(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is QTILXNLMRCTSIZ-LIBZYPLVSA-N. The full InChI is InChI=1S/C36H28O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,30,32-33,36-41,43-44,46-47H,13H2/t25-,30-,32+,33-,36-/m1/s1.
What are the key properties of 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one?
5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 700.61 g/mol, XLogP of 2.61, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 101140882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).