5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

C23H24O9 — CID 163030491

IUPAC5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
SMILESCOc1ccc(-c2coc3c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)c(OC)cc(O)c3c2=O)cc1
InChIInChI=1S/C23H24O9/c1-10-18(25)20(27)21(28)23(32-10)17-15(30-3)8-14(24)16-19(26)13(9-31-22(16)17)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23-25,27-28H,1-3H3/t10-,18-,20-,21+,23-/m0/s1
InChIKeyDXJQWYBXEGXWSW-HXDLVKGFSA-N
MW444.44 g/mol
LogP1.73
Rot. Bonds4

About 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (PubChem CID 163030491) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
PubChem CID163030491
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
SMILESCOc1ccc(-c2coc3c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)c(OC)cc(O)c3c2=O)cc1
InChIInChI=1S/C23H24O9/c1-10-18(25)20(27)21(28)23(32-10)17-15(30-3)8-14(24)16-19(26)13(9-31-22(16)17)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23-25,27-28H,1-3H3/t10-,18-,20-,21+,23-/m0/s1
InChIKeyDXJQWYBXEGXWSW-HXDLVKGFSA-N
XLogP1.73
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162885285
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
(10R)-10-(2,4-dimethoxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045944
(10S)-5-hydroxy-10-(2-methoxyphenyl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 96544551
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045645
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 26495997
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,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 163095603
5-hydroxy-3-(4-methoxyphenyl)-10-(2,3,4-trimethoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71754809
(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045912
5-hydroxy-10-(3-methoxyphenyl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71753973
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;hydrate
CID 174691009
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 14332014

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The IUPAC name of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (CID 163030491) is 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The canonical SMILES for 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is COc1ccc(-c2coc3c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)c(OC)cc(O)c3c2=O)cc1.
What is the InChIKey of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The InChIKey is DXJQWYBXEGXWSW-HXDLVKGFSA-N. The full InChI is InChI=1S/C23H24O9/c1-10-18(25)20(27)21(28)23(32-10)17-15(30-3)8-14(24)16-19(26)13(9-31-22(16)17)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23-25,27-28H,1-3H3/t10-,18-,20-,21+,23-/m0/s1.
What are the key properties of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one has a molecular weight of 444.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is sourced from PubChem (CID 163030491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).