4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane

C21H20O9 — CID 142349982

IUPAC4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane
SMILESCC.Cc1c(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)cc1O
InChIInChI=1S/C19H14O9.C2H6/c1-7-10(21)4-9(5-11(7)22)26-17-13(24)6-14(25)18-19(17)28-16-12(23)2-8(20)3-15(16)27-18;1-2/h2-6,20-25H,1H3;1-2H3
InChIKeyOYPWVRIHICUUPF-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.95
Rot. Bonds2

About 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane

4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane (PubChem CID 142349982) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane.

Molecular Properties

Compound Name4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane
PubChem CID142349982
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane
SMILESCC.Cc1c(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)cc1O
InChIInChI=1S/C19H14O9.C2H6/c1-7-10(21)4-9(5-11(7)22)26-17-13(24)6-14(25)18-19(17)28-16-12(23)2-8(20)3-15(16)27-18;1-2/h2-6,20-25H,1H3;1-2H3
InChIKeyOYPWVRIHICUUPF-UHFFFAOYSA-N
XLogP4.95
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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
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
[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
4,8-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
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
7-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol
CID 102104044
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
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
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
[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenyl] hydrogen sulfate
CID 15126366
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane?
The IUPAC name of 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane (CID 142349982) is 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane.
What is the SMILES notation for 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane?
The canonical SMILES for 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane is CC.Cc1c(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)cc1O.
What is the InChIKey of 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane?
The InChIKey is OYPWVRIHICUUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O9.C2H6/c1-7-10(21)4-9(5-11(7)22)26-17-13(24)6-14(25)18-19(17)28-16-12(23)2-8(20)3-15(16)27-18;1-2/h2-6,20-25H,1H3;1-2H3.
What are the key properties of 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane?
4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane has a molecular weight of 416.38 g/mol, XLogP of 4.95, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydroxy-4-methylphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol;ethane is sourced from PubChem (CID 142349982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).