5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C21H20O10 — CID 162888371

IUPAC5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@@H]1O[C@@H](Oc2c(-c3cccc(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-3-2-4-10(22)5-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
InChIKeyMOBRGTBHHVQJJA-AEIZVZFYSA-N
MW432.38 g/mol
LogP0.78
Rot. Bonds3

About 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162888371) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID162888371
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@@H]1O[C@@H](Oc2c(-c3cccc(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-3-2-4-10(22)5-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
InChIKeyMOBRGTBHHVQJJA-AEIZVZFYSA-N
XLogP0.78
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
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
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;dihydrate
CID 24720981
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 91229543
5,7-dihydroxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 142685868
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 163087420
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74977626
5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 68734254
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one;methane
CID 162006660
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CID 90000166

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 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) is 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@@H]1O[C@@H](Oc2c(-c3cccc(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is MOBRGTBHHVQJJA-AEIZVZFYSA-N. The full InChI is InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-3-2-4-10(22)5-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1.
What are the key properties of 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.78, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162888371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).