7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol

C30H20O16 — CID 102104044

About 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol

7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol (PubChem CID 102104044) has the molecular formula C30H20O16 and a molecular weight of 636.47 g/mol. Its IUPAC name is 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol.

Molecular Properties

• Compound Name: 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol
• PubChem CID: 102104044
• Molecular Formula: C30H20O16
• Molecular Weight: 636.47 g/mol
• Exact Mass: 636.08
• IUPAC Name: 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol
• SMILES: Oc1cc(O)cc(Oc2c(O)cc(Oc3c(O)cc4c(c3O)Oc3cc(Oc5c(O)cc(O)cc5O)c(O)c(O)c3O4)cc2O)c1
• InChI: InChI=1S/C30H20O16/c31-10-1-11(32)3-13(2-10)42-26-17(36)6-14(7-18(26)37)43-28-19(38)8-21-30(25(28)41)46-22-9-20(23(39)24(40)29(22)45-21)44-27-15(34)4-12(33)5-16(27)35/h1-9,31-41H
• InChIKey: JBIGPLLYWOCIMW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 268.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	636.47
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol?

The IUPAC name of 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol (CID 102104044) is 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol.

What is the SMILES notation for 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol?

The canonical SMILES for 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol is Oc1cc(O)cc(Oc2c(O)cc(Oc3c(O)cc4c(c3O)Oc3cc(Oc5c(O)cc(O)cc5O)c(O)c(O)c3O4)cc2O)c1.

What is the InChIKey of 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol?

The InChIKey is JBIGPLLYWOCIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O16/c31-10-1-11(32)3-13(2-10)42-26-17(36)6-14(7-18(26)37)43-28-19(38)8-21-30(25(28)41)46-22-9-20(23(39)24(40)29(22)45-21)44-27-15(34)4-12(33)5-16(27)35/h1-9,31-41H.

What are the key properties of 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol?

7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol has a molecular weight of 636.47 g/mol, XLogP of 5.72, 6 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol is sourced from PubChem (CID 102104044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).