7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C22H22O9 — CID 162881615

IUPAC7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCc1c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c2c1=O
InChIInChI=1S/C22H22O9/c1-9-17(25)16-14(30-21(9)11-3-5-12(23)6-4-11)7-13(24)8-15(16)31-22-20(28)19(27)18(26)10(2)29-22/h3-8,10,18-20,22-24,26-28H,1-2H3/t10-,18-,19-,20-,22-/m0/s1
InChIKeyYKPKNHFJZZQJQU-LNVVTOCRSA-N
MW430.41 g/mol
LogP1.39
Rot. Bonds3

About 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162881615) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID162881615
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCc1c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c2c1=O
InChIInChI=1S/C22H22O9/c1-9-17(25)16-14(30-21(9)11-3-5-12(23)6-4-11)7-13(24)8-15(16)31-22-20(28)19(27)18(26)10(2)29-22/h3-8,10,18-20,22-24,26-28H,1-2H3/t10-,18-,19-,20-,22-/m0/s1
InChIKeyYKPKNHFJZZQJQU-LNVVTOCRSA-N
XLogP1.39
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 102052885
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163015123
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162969133
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5321320
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 57387363
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,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)-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
3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 171666830

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 162881615) is 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is Cc1c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c2c1=O.
What is the InChIKey of 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is YKPKNHFJZZQJQU-LNVVTOCRSA-N. The full InChI is InChI=1S/C22H22O9/c1-9-17(25)16-14(30-21(9)11-3-5-12(23)6-4-11)7-13(24)8-15(16)31-22-20(28)19(27)18(26)10(2)29-22/h3-8,10,18-20,22-24,26-28H,1-2H3/t10-,18-,19-,20-,22-/m0/s1.
What are the key properties of 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 430.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162881615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).