5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H20O9 — CID 68734984

IUPAC5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2ccccc2)oc2cccc(O)c12
InChIInChI=1S/C21H20O9/c22-9-13-15(24)17(26)18(27)21(29-13)30-20-16(25)14-11(23)7-4-8-12(14)28-19(20)10-5-2-1-3-6-10/h1-8,13,15,17-18,21-24,26-27H,9H2/t13-,15-,17+,18+,21?/m1/s1
InChIKeyYVPZNTJTYNLEOM-KYSSRYLCSA-N
MW416.38 g/mol
LogP0.34
Rot. Bonds4

About 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 68734984) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID68734984
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2ccccc2)oc2cccc(O)c12
InChIInChI=1S/C21H20O9/c22-9-13-15(24)17(26)18(27)21(29-13)30-20-16(25)14-11(23)7-4-8-12(14)28-19(20)10-5-2-1-3-6-10/h1-8,13,15,17-18,21-24,26-27H,9H2/t13-,15-,17+,18+,21?/m1/s1
InChIKeyYVPZNTJTYNLEOM-KYSSRYLCSA-N
XLogP0.34
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5,7-dihydroxy-2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488496
5,7-dihydroxy-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977986
5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 101243894
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72707157
5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 123208131
5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 68734254
5-hydroxy-3-methoxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977993
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521834
5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid
CID 74085883
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 86326415
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 5491604

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 68734984) is 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2ccccc2)oc2cccc(O)c12.
What is the InChIKey of 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is YVPZNTJTYNLEOM-KYSSRYLCSA-N. The full InChI is InChI=1S/C21H20O9/c22-9-13-15(24)17(26)18(27)21(29-13)30-20-16(25)14-11(23)7-4-8-12(14)28-19(20)10-5-2-1-3-6-10/h1-8,13,15,17-18,21-24,26-27H,9H2/t13-,15-,17+,18+,21?/m1/s1.
What are the key properties of 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 416.38 g/mol, XLogP of 0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 68734984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).