[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

C21H20O14S — CID 162952042

About [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 162952042) has the molecular formula C21H20O14S and a molecular weight of 528.44 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 162952042
• Molecular Formula: C21H20O14S
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.06
• IUPAC Name: [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: O=c1c(O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C21H20O14S/c22-9-3-1-8(2-4-9)19-20(16(26)14-11(24)5-10(23)6-12(14)33-19)35-21-18(28)17(27)15(25)13(34-21)7-32-36(29,30)31/h1-6,13,15,17-18,21-25,27-28H,7H2,(H,29,30,31)/t13-,15-,17-,18-,21-/m0/s1
• InChIKey: WYHOAUOZPBCWPP-KBBVGDAESA-N
• XLogP: -0.42
• TPSA: 233.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 162952042) is [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is O=c1c(O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.

What is the InChIKey of [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is WYHOAUOZPBCWPP-KBBVGDAESA-N. The full InChI is InChI=1S/C21H20O14S/c22-9-3-1-8(2-4-9)19-20(16(26)14-11(24)5-10(23)6-12(14)33-19)35-21-18(28)17(27)15(25)13(34-21)7-32-36(29,30)31/h1-6,13,15,17-18,21-25,27-28H,7H2,(H,29,30,31)/t13-,15-,17-,18-,21-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 528.44 g/mol, XLogP of -0.42, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 162952042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).