4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol

C84H52O40 — CID 163936136

IUPAC4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol
SMILESOc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5cc(O)cc(O)c5c4c2O3)c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1.Oc1cc(O)cc(Oc2cc(O)c3c(c2)Oc2c(O)cc(O)c(Oc4cc(O)cc(O)c4)c2O3)c1
InChIInChI=1S/C36H22O18.C24H14O11.C24H16O11/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16;25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-20-15(31)7-17-19(23(20)34-22)18-12(28)4-10(27)5-16(18)33-17;25-10-1-11(26)4-14(3-10)32-16-7-17(29)21-20(8-16)34-23-19(31)9-18(30)22(24(23)35-21)33-15-5-12(27)2-13(28)6-15/h1-10,37-48H;1-7,25-31H;1-9,25-31H
InChIKeyRMYXUMOHXTUEBZ-UHFFFAOYSA-N
MW1701.30 g/mol
LogP17.53
Rot. Bonds11

About 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol

4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol (PubChem CID 163936136) has the molecular formula C84H52O40 and a molecular weight of 1701.30 g/mol. Its IUPAC name is 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol.

Molecular Properties

Compound Name4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol
PubChem CID163936136
Molecular FormulaC84H52O40
Molecular Weight1701.30 g/mol
Exact Mass1700.20
IUPAC Name4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol
SMILESOc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5cc(O)cc(O)c5c4c2O3)c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1.Oc1cc(O)cc(Oc2cc(O)c3c(c2)Oc2c(O)cc(O)c(Oc4cc(O)cc(O)c4)c2O3)c1
InChIInChI=1S/C36H22O18.C24H14O11.C24H16O11/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16;25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-20-15(31)7-17-19(23(20)34-22)18-12(28)4-10(27)5-16(18)33-17;25-10-1-11(26)4-14(3-10)32-16-7-17(29)21-20(8-16)34-23-19(31)9-18(30)22(24(23)35-21)33-15-5-12(27)2-13(28)6-15/h1-10,37-48H;1-7,25-31H;1-9,25-31H
InChIKeyRMYXUMOHXTUEBZ-UHFFFAOYSA-N
XLogP17.53
TPSA659.11 Ų
H-Bond Donors26
H-Bond Acceptors40
Rotatable Bonds11
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001701.30
LogP ≤ 517.53
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1040

Analyze 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol with MolForge

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Related Compounds

[1,4]benzodioxino[2,3-a]oxanthrene-1,3,6,10,12-pentol;4,9-bis(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol
CID 11982503
9-(3,5-dihydroxyphenoxy)-4-[2-[2-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-4,6-dihydroxyphenyl]-3,5-dihydroxyphenoxy]-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol
CID 71510983
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
4-[2-[2-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-4,6-dihydroxyphenyl]-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol
CID 178056833
7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol
CID 102104044
4-(3,5-dihydroxyphenoxy)-9-[7-(2,6-dihydroxyphenoxy)-6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxydibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol
CID 144963641
2-[4-[4-[4-[4-[4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenoxy]benzene-1,3,5-triol
CID 71655821
5-[3,5-bis(3,5-dihydroxyphenoxy)phenoxy]benzene-1,3-diol
CID 139830586
1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one
CID 54576745
[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenyl] hydrogen sulfate
CID 15126366
5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-4-[4-[2-[4-[2-[4-[2-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,4,5-trihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,4,5-trihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,4,5-trihydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,2,3-triol
CID 162973517
2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
CID 162673703

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol?
The IUPAC name of 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol (CID 163936136) is 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol.
What is the SMILES notation for 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol?
The canonical SMILES for 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol is Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5cc(O)cc(O)c5c4c2O3)c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1.Oc1cc(O)cc(Oc2cc(O)c3c(c2)Oc2c(O)cc(O)c(Oc4cc(O)cc(O)c4)c2O3)c1.
What is the InChIKey of 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol?
The InChIKey is RMYXUMOHXTUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O18.C24H14O11.C24H16O11/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16;25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-20-15(31)7-17-19(23(20)34-22)18-12(28)4-10(27)5-16(18)33-17;25-10-1-11(26)4-14(3-10)32-16-7-17(29)21-20(8-16)34-23-19(31)9-18(30)22(24(23)35-21)33-15-5-12(27)2-13(28)6-15/h1-10,37-48H;1-7,25-31H;1-9,25-31H.
What are the key properties of 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol?
4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol has a molecular weight of 1701.30 g/mol, XLogP of 17.53, 11 rotatable bonds, 26 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol;4-(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol;9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol is sourced from PubChem (CID 163936136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).