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

C21H20O9 — CID 86311133

IUPAC5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21+/m1/s1
InChIKeyRDBPZZVIYGFJKU-CZFZSUDRSA-N
MW416.38 g/mol
LogP1.08
Rot. Bonds3

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

5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 86311133) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID86311133
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21+/m1/s1
InChIKeyRDBPZZVIYGFJKU-CZFZSUDRSA-N
XLogP1.08
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163020932
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163020933
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163020934
5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 163011040
5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 14308521
methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 162867095
2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162859648
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 162945926
5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977520
7-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162922000
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 74977521

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one (CID 86311133) is 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one is C[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is RDBPZZVIYGFJKU-CZFZSUDRSA-N. The full InChI is InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21+/m1/s1.
What are the key properties of 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 416.38 g/mol, XLogP of 1.08, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 86311133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).