2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

C25H26O14 — CID 162813948

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C25H26O14/c26-8-2-1-7(3-9(8)27)13-4-10(28)14-19(33)15(24-21(35)17(31)11(29)5-37-24)20(34)16(23(14)39-13)25-22(36)18(32)12(30)6-38-25/h1-4,11-12,17-18,21-22,24-27,29-36H,5-6H2/t11-,12-,17+,18+,21+,22-,24-,25-/m0/s1
InChIKeyROOCIIPDYQXZNW-GPPMDKRQSA-N
MW550.47 g/mol
LogP-1.41
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one (PubChem CID 162813948) has the molecular formula C25H26O14 and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
PubChem CID162813948
Molecular FormulaC25H26O14
Molecular Weight550.47 g/mol
Exact Mass550.13
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C25H26O14/c26-8-2-1-7(3-9(8)27)13-4-10(28)14-19(33)15(24-21(35)17(31)11(29)5-37-24)20(34)16(23(14)39-13)25-22(36)18(32)12(30)6-38-25/h1-4,11-12,17-18,21-22,24-27,29-36H,5-6H2/t11-,12-,17+,18+,21+,22-,24-,25-/m0/s1
InChIKeyROOCIIPDYQXZNW-GPPMDKRQSA-N
XLogP-1.41
TPSA250.97 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 5-1.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one with MolForge

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162960652
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577496
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 95223184
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 154828302
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577495
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 101422757
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 124878557
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 20841899
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 5322047
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
CID 163017760
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977477
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
CID 74977747

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one (CID 162813948) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
The InChIKey is ROOCIIPDYQXZNW-GPPMDKRQSA-N. The full InChI is InChI=1S/C25H26O14/c26-8-2-1-7(3-9(8)27)13-4-10(28)14-19(33)15(24-21(35)17(31)11(29)5-37-24)20(34)16(23(14)39-13)25-22(36)18(32)12(30)6-38-25/h1-4,11-12,17-18,21-22,24-27,29-36H,5-6H2/t11-,12-,17+,18+,21+,22-,24-,25-/m0/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one has a molecular weight of 550.47 g/mol, XLogP of -1.41, 3 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one is sourced from PubChem (CID 162813948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).