5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C21H20O8 — CID 68734254

IUPAC5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@H]1OC(Oc2c(-c3ccccc3)oc3cccc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20O8/c1-10-15(23)17(25)18(26)21(27-10)29-20-16(24)14-12(22)8-5-9-13(14)28-19(20)11-6-3-2-4-7-11/h2-10,15,17-18,21-23,25-26H,1H3/t10-,15+,17+,18-,21?/m1/s1
InChIKeyNIXIHCNHOZOWPR-YBYAYQEISA-N
MW400.38 g/mol
LogP1.37
Rot. Bonds3

About 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 68734254) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID68734254
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@H]1OC(Oc2c(-c3ccccc3)oc3cccc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20O8/c1-10-15(23)17(25)18(26)21(27-10)29-20-16(24)14-12(22)8-5-9-13(14)28-19(20)11-6-3-2-4-7-11/h2-10,15,17-18,21-23,25-26H,1H3/t10-,15+,17+,18-,21?/m1/s1
InChIKeyNIXIHCNHOZOWPR-YBYAYQEISA-N
XLogP1.37
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 68734984
5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162888371
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11972389
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162948891
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CID 162948890
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 98614604
5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162948451
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 14039002
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CID 101429606
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5320477
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 15939939

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 68734254) is 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@H]1OC(Oc2c(-c3ccccc3)oc3cccc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is NIXIHCNHOZOWPR-YBYAYQEISA-N. The full InChI is InChI=1S/C21H20O8/c1-10-15(23)17(25)18(26)21(27-10)29-20-16(24)14-12(22)8-5-9-13(14)28-19(20)11-6-3-2-4-7-11/h2-10,15,17-18,21-23,25-26H,1H3/t10-,15+,17+,18-,21?/m1/s1.
What are the key properties of 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 400.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 68734254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).