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

C42H26O20 — CID 144963641

IUPAC4-(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
SMILESOc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(Oc6c(O)cccc6O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1
InChIInChI=1S/C42H26O20/c43-14-4-15(44)7-18(6-14)56-35-26(53)12-27(54)36-41(35)61-33-24(51)10-22(49)30(39(33)59-36)31-23(50)11-25(52)34-40(31)60-37-28(55)13-29(58-32-20(47)2-1-3-21(32)48)38(42(37)62-34)57-19-8-16(45)5-17(46)9-19/h1-13,43-55H
InChIKeyQDWIVAYLHQEXCQ-UHFFFAOYSA-N
MW850.65 g/mol
LogP8.70
Rot. Bonds7

About 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

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 (PubChem CID 144963641) has the molecular formula C42H26O20 and a molecular weight of 850.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID144963641
Molecular FormulaC42H26O20
Molecular Weight850.65 g/mol
Exact Mass850.10
IUPAC Name4-(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
SMILESOc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(Oc6c(O)cccc6O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1
InChIInChI=1S/C42H26O20/c43-14-4-15(44)7-18(6-14)56-35-26(53)12-27(54)36-41(35)61-33-24(51)10-22(49)30(39(33)59-36)31-23(50)11-25(52)34-40(31)60-37-28(55)13-29(58-32-20(47)2-1-3-21(32)48)38(42(37)62-34)57-19-8-16(45)5-17(46)9-19/h1-13,43-55H
InChIKeyQDWIVAYLHQEXCQ-UHFFFAOYSA-N
XLogP8.70
TPSA327.60 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.65
LogP ≤ 58.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane
CID 142349982
7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol
CID 102104044
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
5-[3,4-dihydroxy-5-(3,4,5-trihydroxyphenoxy)phenoxy]-4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]benzene-1,2,3-triol
CID 162918569
4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol
CID 163031048
[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
[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenyl] hydrogen sulfate
CID 15126366
2-(4-hydroxyphenoxy)benzene-1,3,5-triol
CID 14020522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(Oc6c(O)cccc6O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1.
What is the InChIKey of 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?
The InChIKey is QDWIVAYLHQEXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O20/c43-14-4-15(44)7-18(6-14)56-35-26(53)12-27(54)36-41(35)61-33-24(51)10-22(49)30(39(33)59-36)31-23(50)11-25(52)34-40(31)60-37-28(55)13-29(58-32-20(47)2-1-3-21(32)48)38(42(37)62-34)57-19-8-16(45)5-17(46)9-19/h1-13,43-55H.
What are the key properties of 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?
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 has a molecular weight of 850.65 g/mol, XLogP of 8.70, 7 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144963641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).