(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one

C21H22O11 — CID 100988313

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

(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one (PubChem CID 100988313) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one
• PubChem CID: 100988313
• Molecular Formula: C21H22O11
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.12
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one
• SMILES: C[C@@H]1O[C@@H](O[C@@]2(O)C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H22O11/c1-8-15(25)16(26)17(27)20(30-8)32-21(29)18(28)14-12(24)6-11(23)7-13(14)31-19(21)9-2-4-10(22)5-3-9/h2-8,15-17,19-20,22-27,29H,1H3/t8-,15-,16+,17+,19+,20-,21-/m0/s1
• InChIKey: DRAPJLXWPOZDJN-YDJRVNSFSA-N
• XLogP: -0.35
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one?

The IUPAC name of (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one (CID 100988313) is (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one.

What is the SMILES notation for (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one?

The canonical SMILES for (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one is C[C@@H]1O[C@@H](O[C@@]2(O)C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one?

The InChIKey is DRAPJLXWPOZDJN-YDJRVNSFSA-N. The full InChI is InChI=1S/C21H22O11/c1-8-15(25)16(26)17(27)20(30-8)32-21(29)18(28)14-12(24)6-11(23)7-13(14)31-19(21)9-2-4-10(22)5-3-9/h2-8,15-17,19-20,22-27,29H,1H3/t8-,15-,16+,17+,19+,20-,21-/m0/s1.

What are the key properties of (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one?

(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one has a molecular weight of 450.40 g/mol, XLogP of -0.35, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one is sourced from PubChem (CID 100988313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).