3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C21H20O11 — CID 171666830

About 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 171666830) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 171666830
• Molecular Formula: C21H20O11
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.10
• IUPAC Name: 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES: C[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m1/s1
• InChIKey: CIAXXTSXVCLEJK-GBPIBFHKSA-N
• XLogP: 0.49
• TPSA: 190.28 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	448.38
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The IUPAC name of 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 171666830) is 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The canonical SMILES for 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The InChIKey is CIAXXTSXVCLEJK-GBPIBFHKSA-N. The full InChI is InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m1/s1.

What are the key properties of 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 448.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 171666830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).