5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

C22H22O10 — CID 14039002

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1
InChIInChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-12(29-2)8-14(15)31-20(21)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3
InChIKeySMGALHQWCQAJSC-UHFFFAOYSA-N
MW446.41 g/mol
LogP1.09
Rot. Bonds4

About 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one (PubChem CID 14039002) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
PubChem CID14039002
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1
InChIInChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-12(29-2)8-14(15)31-20(21)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3
InChIKeySMGALHQWCQAJSC-UHFFFAOYSA-N
XLogP1.09
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162948891
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11972389
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CID 162948890
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 98614604
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162993875
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 124870838
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162976832
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162913286
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162913289
5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162898506
3-[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]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 15558664

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one (CID 14039002) is 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one is COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one?
The InChIKey is SMGALHQWCQAJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-12(29-2)8-14(15)31-20(21)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one?
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one has a molecular weight of 446.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one is sourced from PubChem (CID 14039002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).