7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

C23H24O10 — CID 155067018

IUPAC7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](C)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O
InChIInChI=1S/C23H24O10/c1-10-9-31-23(22(28)20(10)26)32-12-6-13(24)19-14(25)8-15(33-16(19)7-12)11-4-17(29-2)21(27)18(5-11)30-3/h4-8,10,20,22-24,26-28H,9H2,1-3H3/t10-,20+,22-,23+/m1/s1
InChIKeyOQXLILHKCOWMFT-WUNLQSGQSA-N
MW460.44 g/mol
LogP1.98
Rot. Bonds5

About 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one (PubChem CID 155067018) has the molecular formula C23H24O10 and a molecular weight of 460.44 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
PubChem CID155067018
Molecular FormulaC23H24O10
Molecular Weight460.44 g/mol
Exact Mass460.14
IUPAC Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](C)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O
InChIInChI=1S/C23H24O10/c1-10-9-31-23(22(28)20(10)26)32-12-6-13(24)19-14(25)8-15(33-16(19)7-12)11-4-17(29-2)21(27)18(5-11)30-3/h4-8,10,20,22-24,26-28H,9H2,1-3H3/t10-,20+,22-,23+/m1/s1
InChIKeyOQXLILHKCOWMFT-WUNLQSGQSA-N
XLogP1.98
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 122211341
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 66790913
(3S,6S)-6-[2-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70698919
2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162981007
(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162964517
(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 71421460
3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 162986364
5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 163047085
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162973817
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 101429691
5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 131752755
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
The IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one (CID 155067018) is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one is COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](C)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O.
What is the InChIKey of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
The InChIKey is OQXLILHKCOWMFT-WUNLQSGQSA-N. The full InChI is InChI=1S/C23H24O10/c1-10-9-31-23(22(28)20(10)26)32-12-6-13(24)19-14(25)8-15(33-16(19)7-12)11-4-17(29-2)21(27)18(5-11)30-3/h4-8,10,20,22-24,26-28H,9H2,1-3H3/t10-,20+,22-,23+/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one has a molecular weight of 460.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 155067018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).