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

C21H20O9 — CID 163056951

IUPAC7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@@H]1O[C@@H](Oc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-16-6-10(2-5-14(16)23)13-8-28-15-7-11(22)3-4-12(15)18(13)25/h2-9,17,19-24,26-27H,1H3/t9-,17-,19-,20+,21-/m0/s1
InChIKeyQBHNFPJUSZDRKX-DCVVQTCNSA-N
MW416.38 g/mol
LogP1.08
Rot. Bonds3

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

7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 163056951) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID163056951
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@@H]1O[C@@H](Oc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-16-6-10(2-5-14(16)23)13-8-28-15-7-11(22)3-4-12(15)18(13)25/h2-9,17,19-24,26-27H,1H3/t9-,17-,19-,20+,21-/m0/s1
InChIKeyQBHNFPJUSZDRKX-DCVVQTCNSA-N
XLogP1.08
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
7-hydroxy-3-[4-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenoxy]phenyl]chromen-4-one
CID 59021643
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163137067
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
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124933264
3-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 25320437
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-hydroxy-3-propan-2-ylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162986397
3-(4-methoxyphenyl)-7-(3,4,5,6-tetrahydroxyoxan-2-yl)oxychromen-4-one
CID 162818892
3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
CID 162818894
bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 69220629

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one (CID 163056951) is 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one is C[C@@H]1O[C@@H](Oc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is QBHNFPJUSZDRKX-DCVVQTCNSA-N. The full InChI is InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-16-6-10(2-5-14(16)23)13-8-28-15-7-11(22)3-4-12(15)18(13)25/h2-9,17,19-24,26-27H,1H3/t9-,17-,19-,20+,21-/m0/s1.
What are the key properties of 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 416.38 g/mol, XLogP of 1.08, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 163056951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).