5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one

C22H22O8 — CID 58212199

IUPAC5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIInChI=1S/C22H22O8/c23-10-12-6-18(21(27)22(28)20(12)26)29-13-7-14(24)19-15(25)9-16(30-17(19)8-13)11-4-2-1-3-5-11/h1-5,7-9,12,18,20-24,26-28H,6,10H2/t12-,18-,20-,21+,22+/m1/s1
InChIKeySSCKBXBPQOLIAS-USXCBXDZSA-N
MW414.41 g/mol
LogP1.01
Rot. Bonds4

About 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one

5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one (PubChem CID 58212199) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
PubChem CID58212199
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIInChI=1S/C22H22O8/c23-10-12-6-18(21(27)22(28)20(12)26)29-13-7-14(24)19-15(25)9-16(30-17(19)8-13)11-4-2-1-3-5-11/h1-5,7-9,12,18,20-24,26-28H,6,10H2/t12-,18-,20-,21+,22+/m1/s1
InChIKeySSCKBXBPQOLIAS-USXCBXDZSA-N
XLogP1.01
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 58212198
7-[(1R,2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one;5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one;5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 157392329
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
5-hydroxy-2-phenyl-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162870196
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenylchromen-4-one
CID 72712436
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide
CID 125302336
5-hydroxy-2-(2-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162793732
5-hydroxy-2-phenyl-7-(4-piperidin-4-ylbutoxy)chromen-4-one
CID 68755771
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 101429694
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
CID 91144753
1-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid
CID 29147856

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one (CID 58212199) is 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one is O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12.
What is the InChIKey of 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
The InChIKey is SSCKBXBPQOLIAS-USXCBXDZSA-N. The full InChI is InChI=1S/C22H22O8/c23-10-12-6-18(21(27)22(28)20(12)26)29-13-7-14(24)19-15(25)9-16(30-17(19)8-13)11-4-2-1-3-5-11/h1-5,7-9,12,18,20-24,26-28H,6,10H2/t12-,18-,20-,21+,22+/m1/s1.
What are the key properties of 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one has a molecular weight of 414.41 g/mol, XLogP of 1.01, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one is sourced from PubChem (CID 58212199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).