5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C22H22O11 — CID 162993496

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
InChIInChI=1S/C22H22O11/c1-30-12-7-6-11(25)14-16(27)21(19(32-20(12)14)9-2-4-10(24)5-3-9)33-22-18(29)17(28)15(26)13(8-23)31-22/h2-7,13,15,17-18,22-26,28-29H,8H2,1H3/t13-,15-,17+,18-,22-/m1/s1
InChIKeyDGFSFKKSQBFXJK-GFABPKLPSA-N
MW462.41 g/mol
LogP0.06
Rot. Bonds5

About 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162993496) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162993496
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
InChIInChI=1S/C22H22O11/c1-30-12-7-6-11(25)14-16(27)21(19(32-20(12)14)9-2-4-10(24)5-3-9)33-22-18(29)17(28)15(26)13(8-23)31-22/h2-7,13,15,17-18,22-26,28-29H,8H2,1H3/t13-,15-,17+,18-,22-/m1/s1
InChIKeyDGFSFKKSQBFXJK-GFABPKLPSA-N
XLogP0.06
TPSA179.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.41
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 5491604
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035311
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162966343
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74978534
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 123932777
5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 162972317
5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 74978007
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163026779
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162993496) is 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1ccc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is DGFSFKKSQBFXJK-GFABPKLPSA-N. The full InChI is InChI=1S/C22H22O11/c1-30-12-7-6-11(25)14-16(27)21(19(32-20(12)14)9-2-4-10(24)5-3-9)33-22-18(29)17(28)15(26)13(8-23)31-22/h2-7,13,15,17-18,22-26,28-29H,8H2,1H3/t13-,15-,17+,18-,22-/m1/s1.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 462.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162993496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).