[3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate

C22H20O14 — CID 68725117

About [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate

[3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate (PubChem CID 68725117) has the molecular formula C22H20O14 and a molecular weight of 508.39 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate
• PubChem CID: 68725117
• Molecular Formula: C22H20O14
• Molecular Weight: 508.39 g/mol
• Exact Mass: 508.09
• IUPAC Name: [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate
• SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1OC1OC(OC(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C22H20O14/c1-32-11-4-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)2-3-10(11)34-20-17(28)15(26)18(29)21(35-20)36-22(30)31/h2-6,15,17-18,20-21,23-24,26-29H,1H3,(H,30,31)
• InChIKey: KKGIHPYDGIBRNR-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 225.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate?

The IUPAC name of [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate (CID 68725117) is [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1OC1OC(OC(=O)O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate?

The InChIKey is KKGIHPYDGIBRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O14/c1-32-11-4-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)2-3-10(11)34-20-17(28)15(26)18(29)21(35-20)36-22(30)31/h2-6,15,17-18,20-21,23-24,26-29H,1H3,(H,30,31).

What are the key properties of [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate?

[3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate has a molecular weight of 508.39 g/mol, XLogP of 0.42, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 68725117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).