6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

C28H32O14 — CID 162846239

IUPAC6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1
InChIInChI=1S/C28H32O14/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-17(40-15)8-16(38-2)20(23(19)34)26-27(21(32)14(31)10-39-26)42-28-25(36)24(35)22(33)18(9-29)41-28/h3-8,14,18,21-22,24-29,31-36H,9-10H2,1-2H3/t14-,18+,21-,22-,24+,25-,26+,27-,28+/m1/s1
InChIKeyURIBFXWZIUKTHQ-XYFQOBSGSA-N
MW592.55 g/mol
LogP-0.84
Rot. Bonds7

About 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 162846239) has the molecular formula C28H32O14 and a molecular weight of 592.55 g/mol. Its IUPAC name is 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID162846239
Molecular FormulaC28H32O14
Molecular Weight592.55 g/mol
Exact Mass592.18
IUPAC Name6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1
InChIInChI=1S/C28H32O14/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-17(40-15)8-16(38-2)20(23(19)34)26-27(21(32)14(31)10-39-26)42-28-25(36)24(35)22(33)18(9-29)41-28/h3-8,14,18,21-22,24-29,31-36H,9-10H2,1-2H3/t14-,18+,21-,22-,24+,25-,26+,27-,28+/m1/s1
InChIKeyURIBFXWZIUKTHQ-XYFQOBSGSA-N
XLogP-0.84
TPSA217.97 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 5-0.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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

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Related Compounds

6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 162910204
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102076717
6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162967847
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5317357
6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 163103372
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 163044628
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 132502910
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
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163001136

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (CID 162846239) is 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1.
What is the InChIKey of 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is URIBFXWZIUKTHQ-XYFQOBSGSA-N. The full InChI is InChI=1S/C28H32O14/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-17(40-15)8-16(38-2)20(23(19)34)26-27(21(32)14(31)10-39-26)42-28-25(36)24(35)22(33)18(9-29)41-28/h3-8,14,18,21-22,24-29,31-36H,9-10H2,1-2H3/t14-,18+,21-,22-,24+,25-,26+,27-,28+/m1/s1.
What are the key properties of 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 592.55 g/mol, XLogP of -0.84, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 162846239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).