2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C22H22O13 — CID 68942801

IUPAC2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O)cc3O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
InChIInChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(15(20)28)16(29)21(19(33-11)8-3-2-7(24)4-9(8)25)35-22-18(31)17(30)14(27)12(6-23)34-22/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3/t12-,14-,17+,18-,22-/m1/s1
InChIKeyMEDDWISTHXWBPP-ICDFGXMYSA-N
MW494.41 g/mol
LogP-0.53
Rot. Bonds5

About 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 68942801) has the molecular formula C22H22O13 and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID68942801
Molecular FormulaC22H22O13
Molecular Weight494.41 g/mol
Exact Mass494.11
IUPAC Name2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O)cc3O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
InChIInChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(15(20)28)16(29)21(19(33-11)8-3-2-7(24)4-9(8)25)35-22-18(31)17(30)14(27)12(6-23)34-22/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3/t12-,14-,17+,18-,22-/m1/s1
InChIKeyMEDDWISTHXWBPP-ICDFGXMYSA-N
XLogP-0.53
TPSA219.74 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.41
LogP ≤ 5-0.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,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-methoxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 123932777
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163106354
5-hydroxy-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
CID 162863079
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154497162
2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one
CID 90657927
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 15479950
5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
CID 163103687
5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162848548
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 74978445
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162894936
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
2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one
CID 46700870

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 68942801) is 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-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 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1c(O)cc2oc(-c3ccc(O)cc3O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O.
What is the InChIKey of 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is MEDDWISTHXWBPP-ICDFGXMYSA-N. The full InChI is InChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(15(20)28)16(29)21(19(33-11)8-3-2-7(24)4-9(8)25)35-22-18(31)17(30)14(27)12(6-23)34-22/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3/t12-,14-,17+,18-,22-/m1/s1.
What are the key properties of 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 494.41 g/mol, XLogP of -0.53, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 68942801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).