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

C26H28O14 — CID 162938929

IUPAC8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@](O)(CO)[C@@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C26H28O14/c27-6-13-17(31)20(34)21(35)23(40-13)15-18(32)14-11(30)5-12(9-1-3-10(29)4-2-9)39-22(14)16(19(15)33)24-25(36)26(37,7-28)8-38-24/h1-5,13,17,20-21,23-25,27-29,31-37H,6-8H2/t13-,17-,20+,21-,23+,24+,25-,26+/m1/s1
InChIKeyVZBJDZWPLLGMPG-MCVSNXHNSA-N
MW564.50 g/mol
LogP-1.75
Rot. Bonds5

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

8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 162938929) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID162938929
Molecular FormulaC26H28O14
Molecular Weight564.50 g/mol
Exact Mass564.15
IUPAC Name8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@](O)(CO)[C@@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C26H28O14/c27-6-13-17(31)20(34)21(35)23(40-13)15-18(32)14-11(30)5-12(9-1-3-10(29)4-2-9)39-22(14)16(19(15)33)24-25(36)26(37,7-28)8-38-24/h1-5,13,17,20-21,23-25,27-29,31-37H,6-8H2/t13-,17-,20+,21-,23+,24+,25-,26+/m1/s1
InChIKeyVZBJDZWPLLGMPG-MCVSNXHNSA-N
XLogP-1.75
TPSA250.97 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 5-1.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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

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Related Compounds

8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162864114
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
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162907039
6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one
CID 15837140
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162960539
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
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)-8-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162921450
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162839492
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

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The IUPAC name of 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 162938929) is 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.
What is the SMILES notation for 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The canonical SMILES for 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@](O)(CO)[C@@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12.
What is the InChIKey of 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The InChIKey is VZBJDZWPLLGMPG-MCVSNXHNSA-N. The full InChI is InChI=1S/C26H28O14/c27-6-13-17(31)20(34)21(35)23(40-13)15-18(32)14-11(30)5-12(9-1-3-10(29)4-2-9)39-22(14)16(19(15)33)24-25(36)26(37,7-28)8-38-24/h1-5,13,17,20-21,23-25,27-29,31-37H,6-8H2/t13-,17-,20+,21-,23+,24+,25-,26+/m1/s1.
What are the key properties of 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 564.50 g/mol, XLogP of -1.75, 5 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 162938929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).