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

C27H30O16 — CID 162960539

IUPAC5,7-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
SMILESO=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C27H30O16/c28-6-12-16(32)20(36)22(38)25(41-12)15-19(35)26(43-27-23(39)21(37)17(33)13(7-29)42-27)18(34)14-10(31)5-11(40-24(14)15)8-1-3-9(30)4-2-8/h1-5,12-13,16-17,20-23,25,27-30,32-39H,6-7H2/t12-,13-,16-,17+,20-,21-,22-,23-,25+,27-/m1/s1
InChIKeyTYNJZXPKMIVQKC-HYMJGVGLSA-N
MW610.52 g/mol
LogP-2.73
Rot. Bonds6

About 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

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 (PubChem CID 162960539) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7-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
PubChem CID162960539
Molecular FormulaC27H30O16
Molecular Weight610.52 g/mol
Exact Mass610.15
IUPAC Name5,7-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
SMILESO=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C27H30O16/c28-6-12-16(32)20(36)22(38)25(41-12)15-19(35)26(43-27-23(39)21(37)17(33)13(7-29)42-27)18(34)14-10(31)5-11(40-24(14)15)8-1-3-9(30)4-2-8/h1-5,12-13,16-17,20-23,25,27-30,32-39H,6-7H2/t12-,13-,16-,17+,20-,21-,22-,23-,25+,27-/m1/s1
InChIKeyTYNJZXPKMIVQKC-HYMJGVGLSA-N
XLogP-2.73
TPSA280.43 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 5-2.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 46928161
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 46928319
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)-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 46929040
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162918965
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;dihydrate
CID 71586942
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
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)-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
8-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 130234050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12.
What is the InChIKey of 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?
The InChIKey is TYNJZXPKMIVQKC-HYMJGVGLSA-N. The full InChI is InChI=1S/C27H30O16/c28-6-12-16(32)20(36)22(38)25(41-12)15-19(35)26(43-27-23(39)21(37)17(33)13(7-29)42-27)18(34)14-10(31)5-11(40-24(14)15)8-1-3-9(30)4-2-8/h1-5,12-13,16-17,20-23,25,27-30,32-39H,6-7H2/t12-,13-,16-,17+,20-,21-,22-,23-,25+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 610.52 g/mol, XLogP of -2.73, 6 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162960539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).