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

C21H20O9 — CID 69163428

IUPAC7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@H]1OC(Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-15-7-12(23)6-14-16(15)18(25)13(8-28-14)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17-,19+,20+,21?/m1/s1
InChIKeyVFMRFSLRPVKHES-IUGHQGQASA-N
MW416.38 g/mol
LogP1.08
Rot. Bonds3

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

7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 69163428) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID69163428
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@H]1OC(Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-15-7-12(23)6-14-16(15)18(25)13(8-28-14)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17-,19+,20+,21?/m1/s1
InChIKeyVFMRFSLRPVKHES-IUGHQGQASA-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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
CID 90925259
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
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
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
3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 132526855
[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate
CID 87645467
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163053098
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521847
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163095603
3-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 101483157

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 69163428) is 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@H]1OC(Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is VFMRFSLRPVKHES-IUGHQGQASA-N. The full InChI is InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-15-7-12(23)6-14-16(15)18(25)13(8-28-14)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17-,19+,20+,21?/m1/s1.
What are the key properties of 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 69163428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).