5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one

C28H30O14 — CID 162922557

IUPAC5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@@H](C)C(=O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O
InChIInChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23+,24+,25-,26+,27-,28-/m0/s1
InChIKeyOKTXLUXOQRQVRH-MUEGZOGHSA-N
MW590.53 g/mol
LogP0.19
Rot. Bonds5

About 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one (PubChem CID 162922557) has the molecular formula C28H30O14 and a molecular weight of 590.53 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
PubChem CID162922557
Molecular FormulaC28H30O14
Molecular Weight590.53 g/mol
Exact Mass590.16
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@@H](C)C(=O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O
InChIInChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23+,24+,25-,26+,27-,28-/m0/s1
InChIKeyOKTXLUXOQRQVRH-MUEGZOGHSA-N
XLogP0.19
TPSA225.81 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 50.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 10366269
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224407
6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224408
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 162861086
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]chromen-4-one
CID 24862012
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74977890
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162956189
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74977691
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162911312
7-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 163045216
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 163027887
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163087862

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one (CID 162922557) is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one is COc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@@H](C)C(=O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?
The InChIKey is OKTXLUXOQRQVRH-MUEGZOGHSA-N. The full InChI is InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23+,24+,25-,26+,27-,28-/m0/s1.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one has a molecular weight of 590.53 g/mol, XLogP of 0.19, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one is sourced from PubChem (CID 162922557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).