3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one

C21H20O9 — CID 162818894

IUPAC3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1
InChIInChI=1S/C21H20O9/c1-27-11-4-2-10(3-5-11)14-9-28-15-8-12(6-7-13(15)16(14)22)29-21-19(25)17(23)18(24)20(26)30-21/h2-9,17-21,23-26H,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyPFZXTEDLZHMKIU-YMQHIKHWSA-N
MW416.38 g/mol
LogP0.60
Rot. Bonds4

About 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one

3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one (PubChem CID 162818894) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
PubChem CID162818894
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1
InChIInChI=1S/C21H20O9/c1-27-11-4-2-10(3-5-11)14-9-28-15-8-12(6-7-13(15)16(14)22)29-21-19(25)17(23)18(24)20(26)30-21/h2-9,17-21,23-26H,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyPFZXTEDLZHMKIU-YMQHIKHWSA-N
XLogP0.60
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-7-(3,4,5,6-tetrahydroxyoxan-2-yl)oxychromen-4-one
CID 162818892
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 131751509
3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53349496
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162897033
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
CID 90657319
(2S,3S,4S,5R)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
3-(4-bromophenyl)-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51444375
3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99780713
3-phenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7767201
3-phenyl-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one (CID 162818894) is 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one is COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one?
The InChIKey is PFZXTEDLZHMKIU-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H20O9/c1-27-11-4-2-10(3-5-11)14-9-28-15-8-12(6-7-13(15)16(14)22)29-21-19(25)17(23)18(24)20(26)30-21/h2-9,17-21,23-26H,1H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one?
3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one has a molecular weight of 416.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162818894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).