methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C22H20O11 — CID 162867095

IUPACmethyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)C(O)C1O
InChIInChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-4-2-9(3-5-11)14-8-13(25)16-12(24)6-10(23)7-15(16)32-14/h2-8,17-20,22-24,26-28H,1H3
InChIKeyRXGXOKZTGIBAFJ-UHFFFAOYSA-N
MW460.39 g/mol
LogP0.23
Rot. Bonds4

About methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 162867095) has the molecular formula C22H20O11 and a molecular weight of 460.39 g/mol. Its IUPAC name is methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID162867095
Molecular FormulaC22H20O11
Molecular Weight460.39 g/mol
Exact Mass460.10
IUPAC Namemethyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)C(O)C1O
InChIInChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-4-2-9(3-5-11)14-8-13(25)16-12(24)6-10(23)7-15(16)32-14/h2-8,17-20,22-24,26-28H,1H3
InChIKeyRXGXOKZTGIBAFJ-UHFFFAOYSA-N
XLogP0.23
TPSA176.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 86311133
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
(2S,3R,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-2-carboxy-6-[2-[4-[(2S,3S,4R,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163045313
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
(2R,3R,4R,5R,6S)-6-[2-[(2S,3R,4S,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162850053
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
CID 11968428
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-[(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,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163020934
(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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 162867095) is methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)C(O)C1O.
What is the InChIKey of methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RXGXOKZTGIBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-4-2-9(3-5-11)14-8-13(25)16-12(24)6-10(23)7-15(16)32-14/h2-8,17-20,22-24,26-28H,1H3.
What are the key properties of methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 460.39 g/mol, XLogP of 0.23, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 162867095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).