6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C21H20O9 — CID 87280465

IUPAC6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2cc1-c1ccccc1
InChIInChI=1S/C21H20O9/c22-9-16-17(24)18(25)19(26)21(30-16)29-15-8-14-11(7-13(15)23)6-12(20(27)28-14)10-4-2-1-3-5-10/h1-8,16-19,21-26H,9H2/t16-,17-,18+,19-,21+/m1/s1
InChIKeyONDOYZGCDUIOOS-YRIDSSQKSA-N
MW416.38 g/mol
LogP0.34
Rot. Bonds4

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

6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 87280465) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID87280465
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2cc1-c1ccccc1
InChIInChI=1S/C21H20O9/c22-9-16-17(24)18(25)19(26)21(30-16)29-15-8-14-11(7-13(15)23)6-12(20(27)28-14)10-4-2-1-3-5-10/h1-8,16-19,21-26H,9H2/t16-,17-,18+,19-,21+/m1/s1
InChIKeyONDOYZGCDUIOOS-YRIDSSQKSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
bis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
CID 131675424
7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 90658607
7-hydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate
CID 24747692
6-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxychromen-2-one
CID 124924117
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002
5,6-dihydroxy-2-phenyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22855482
5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 68734984
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11036654
6-hydroxy-5-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10321335

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 87280465) is 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is O=c1oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2cc1-c1ccccc1.
What is the InChIKey of 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is ONDOYZGCDUIOOS-YRIDSSQKSA-N. The full InChI is InChI=1S/C21H20O9/c22-9-16-17(24)18(25)19(26)21(30-16)29-15-8-14-11(7-13(15)23)6-12(20(27)28-14)10-4-2-1-3-5-10/h1-8,16-19,21-26H,9H2/t16-,17-,18+,19-,21+/m1/s1.
What are the key properties of 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-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 6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 87280465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).