4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol

C66H42O33 — CID 163546226

About 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol

4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol (PubChem CID 163546226) has the molecular formula C66H42O33 and a molecular weight of 1363.03 g/mol. Its IUPAC name is 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol.

Molecular Properties

• Compound Name: 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
• PubChem CID: 163546226
• Molecular Formula: C66H42O33
• Molecular Weight: 1363.03 g/mol
• Exact Mass: 1362.16
• IUPAC Name: 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
• SMILES: Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(Oc6c(O)cc(O)cc6O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1.Oc1cc(O)cc(Oc2c(Oc3c(O)cc(O)cc3O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
• InChI: InChI=1S/C42H26O21.C24H16O12/c43-13-1-14(44)4-18(3-13)57-35-26(54)11-27(55)36-41(35)62-33-24(52)9-20(48)30(39(33)60-36)31-21(49)10-25(53)34-40(31)61-37-28(56)12-29(59-32-22(50)7-17(47)8-23(32)51)38(42(37)63-34)58-19-5-15(45)2-16(46)6-19;25-9-1-10(26)3-13(2-9)33-23-19(34-20-14(29)4-11(27)5-15(20)30)8-17(32)22-24(23)36-21-16(31)6-12(28)7-18(21)35-22/h1-12,43-56H;1-8,25-32H
• InChIKey: FFGDOOGULHAYTL-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 546.59 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 33
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.03
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol?

The IUPAC name of 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol (CID 163546226) is 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol.

What is the SMILES notation for 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol?

The canonical SMILES for 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol is Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(Oc6c(O)cc(O)cc6O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1.Oc1cc(O)cc(Oc2c(Oc3c(O)cc(O)cc3O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1.

What is the InChIKey of 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol?

The InChIKey is FFGDOOGULHAYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O21.C24H16O12/c43-13-1-14(44)4-18(3-13)57-35-26(54)11-27(55)36-41(35)62-33-24(52)9-20(48)30(39(33)60-36)31-21(49)10-25(53)34-40(31)61-37-28(56)12-29(59-32-22(50)7-17(47)8-23(32)51)38(42(37)63-34)58-19-5-15(45)2-16(46)6-19;25-9-1-10(26)3-13(2-9)33-23-19(34-20-14(29)4-11(27)5-15(20)30)8-17(32)22-24(23)36-21-16(31)6-12(28)7-18(21)35-22/h1-12,43-56H;1-8,25-32H.

What are the key properties of 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol?

4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol has a molecular weight of 1363.03 g/mol, XLogP of 13.22, 11 rotatable bonds, 22 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol;9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol is sourced from PubChem (CID 163546226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).