[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

C84H50O41 — CID 11982503

IUPAC[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
SMILESOc1cc(O)c2oc3c(cc(O)c4oc5cc(O)cc(O)c5oc43)oc2c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIInChI=1S/C36H22O18.C30H18O14.C18H10O9/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33;31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15;19-6-1-8(21)14-11(3-6)24-13-5-10(23)16-18(17(13)26-14)27-15-9(22)2-7(20)4-12(15)25-16/h1-11,37-47H;1-9,31-39H;1-5,19-23H
InChIKeyZTIHDLHIXAIBJX-UHFFFAOYSA-N
MW1715.28 g/mol
LogP18.36
Rot. Bonds10

About [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

[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 (PubChem CID 11982503) has the molecular formula C84H50O41 and a molecular weight of 1715.28 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11982503
Molecular FormulaC84H50O41
Molecular Weight1715.28 g/mol
Exact Mass1714.18
IUPAC Name[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
SMILESOc1cc(O)c2oc3c(cc(O)c4oc5cc(O)cc(O)c5oc43)oc2c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIInChI=1S/C36H22O18.C30H18O14.C18H10O9/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33;31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15;19-6-1-8(21)14-11(3-6)24-13-5-10(23)16-18(17(13)26-14)27-15-9(22)2-7(20)4-12(15)25-16/h1-11,37-47H;1-9,31-39H;1-5,19-23H
InChIKeyZTIHDLHIXAIBJX-UHFFFAOYSA-N
XLogP18.36
TPSA672.98 Ų
H-Bond Donors25
H-Bond Acceptors41
Rotatable Bonds10
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.28
LogP ≤ 518.36
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

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
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
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
[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenyl] hydrogen sulfate
CID 15126366
2-(4-hydroxyphenoxy)benzene-1,3,5-triol
CID 14020522
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
2,3,5,7-tetrahydroxyxanthen-9-one
CID 162847405
5-[3,5-bis(3,5-dihydroxyphenoxy)phenoxy]benzene-1,3-diol
CID 139830586
7,9-dihydroxy-2,2-diphenyl-[1,3]dioxolo[4,5-c]xanthen-6-one
CID 23628950

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Oc1cc(O)c2oc3c(cc(O)c4oc5cc(O)cc(O)c5oc43)oc2c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1.Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1.
What is the InChIKey of [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?
The InChIKey is ZTIHDLHIXAIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O18.C30H18O14.C18H10O9/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33;31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15;19-6-1-8(21)14-11(3-6)24-13-5-10(23)16-18(17(13)26-14)27-15-9(22)2-7(20)4-12(15)25-16/h1-11,37-47H;1-9,31-39H;1-5,19-23H.
What are the key properties of [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?
[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 has a molecular weight of 1715.28 g/mol, XLogP of 18.36, 10 rotatable bonds, 25 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11982503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).