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

C42H30O24 — CID 162918569

IUPAC5-[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
SMILESOc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3Oc3cc(O)c(Oc4c(Oc5cc(O)c(O)c(Oc6cc(O)c(O)c(O)c6)c5)cc(O)c(O)c4O)c(O)c3)c(O)c2)c(O)c1
InChIInChI=1S/C42H30O24/c43-13-1-23(49)38(24(50)2-13)63-15-6-25(51)39(26(52)7-15)65-31-12-22(48)34(57)36(59)41(31)64-16-8-27(53)40(28(54)9-16)66-42-30(11-21(47)35(58)37(42)60)62-17-5-20(46)33(56)29(10-17)61-14-3-18(44)32(55)19(45)4-14/h1-12,43-60H
InChIKeyMLIPERVRDDGTBH-UHFFFAOYSA-N
MW918.68 g/mol
LogP7.14
Rot. Bonds12

About 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

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 (PubChem CID 162918569) has the molecular formula C42H30O24 and a molecular weight of 918.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID162918569
Molecular FormulaC42H30O24
Molecular Weight918.68 g/mol
Exact Mass918.11
IUPAC Name5-[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
SMILESOc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3Oc3cc(O)c(Oc4c(Oc5cc(O)c(O)c(Oc6cc(O)c(O)c(O)c6)c5)cc(O)c(O)c4O)c(O)c3)c(O)c2)c(O)c1
InChIInChI=1S/C42H30O24/c43-13-1-23(49)38(24(50)2-13)63-15-6-25(51)39(26(52)7-15)65-31-12-22(48)34(57)36(59)41(31)64-16-8-27(53)40(28(54)9-16)66-42-30(11-21(47)35(58)37(42)60)62-17-5-20(46)33(56)29(10-17)61-14-3-18(44)32(55)19(45)4-14/h1-12,43-60H
InChIKeyMLIPERVRDDGTBH-UHFFFAOYSA-N
XLogP7.14
TPSA419.52 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500918.68
LogP ≤ 57.14
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3Oc3cc(O)c(Oc4c(Oc5cc(O)c(O)c(Oc6cc(O)c(O)c(O)c6)c5)cc(O)c(O)c4O)c(O)c3)c(O)c2)c(O)c1.
What is the InChIKey of 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?
The InChIKey is MLIPERVRDDGTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O24/c43-13-1-23(49)38(24(50)2-13)63-15-6-25(51)39(26(52)7-15)65-31-12-22(48)34(57)36(59)41(31)64-16-8-27(53)40(28(54)9-16)66-42-30(11-21(47)35(58)37(42)60)62-17-5-20(46)33(56)29(10-17)61-14-3-18(44)32(55)19(45)4-14/h1-12,43-60H.
What are the key properties of 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?
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 has a molecular weight of 918.68 g/mol, XLogP of 7.14, 12 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162918569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).