6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C21H20O8 — CID 171351945

IUPAC6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESC[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C[C@H](O)[C@H]1O
InChIInChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9-,14+,16-,20+/m1/s1
InChIKeyNORMTIXLPBZOKX-WPXQMERTSA-N
MW400.38 g/mol
LogP2.15
Rot. Bonds2

About 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 171351945) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID171351945
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESC[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C[C@H](O)[C@H]1O
InChIInChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9-,14+,16-,20+/m1/s1
InChIKeyNORMTIXLPBZOKX-WPXQMERTSA-N
XLogP2.15
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162912022
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
6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162973057
6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 132597221
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-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 15747333
6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162859476
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
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one
CID 162843770
[2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 85270271

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 171351945) is 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is C[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C[C@H](O)[C@H]1O.
What is the InChIKey of 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is NORMTIXLPBZOKX-WPXQMERTSA-N. The full InChI is InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9-,14+,16-,20+/m1/s1.
What are the key properties of 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 400.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 171351945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).