2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

C24H18O12 — CID 102104043

IUPAC2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
SMILESOc1cc(O)c(-c2c(O)c(-c3c(O)cc(O)cc3O)c(O)c(-c3c(O)cc(O)cc3O)c2O)c(O)c1
InChIInChI=1S/C24H18O12/c25-7-1-10(28)16(11(29)2-7)19-22(34)20(17-12(30)3-8(26)4-13(17)31)24(36)21(23(19)35)18-14(32)5-9(27)6-15(18)33/h1-6,25-36H
InChIKeyJTQQTZLITQEGRL-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.15
Rot. Bonds3

About 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol (PubChem CID 102104043) has the molecular formula C24H18O12 and a molecular weight of 498.40 g/mol. Its IUPAC name is 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol.

Molecular Properties

Compound Name2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
PubChem CID102104043
Molecular FormulaC24H18O12
Molecular Weight498.40 g/mol
Exact Mass498.08
IUPAC Name2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
SMILESOc1cc(O)c(-c2c(O)c(-c3c(O)cc(O)cc3O)c(O)c(-c3c(O)cc(O)cc3O)c2O)c(O)c1
InChIInChI=1S/C24H18O12/c25-7-1-10(28)16(11(29)2-7)19-22(34)20(17-12(30)3-8(26)4-13(17)31)24(36)21(23(19)35)18-14(32)5-9(27)6-15(18)33/h1-6,25-36H
InChIKeyJTQQTZLITQEGRL-UHFFFAOYSA-N
XLogP3.15
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.40
LogP ≤ 53.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol?
The IUPAC name of 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol (CID 102104043) is 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol.
What is the SMILES notation for 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol?
The canonical SMILES for 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol is Oc1cc(O)c(-c2c(O)c(-c3c(O)cc(O)cc3O)c(O)c(-c3c(O)cc(O)cc3O)c2O)c(O)c1.
What is the InChIKey of 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol?
The InChIKey is JTQQTZLITQEGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O12/c25-7-1-10(28)16(11(29)2-7)19-22(34)20(17-12(30)3-8(26)4-13(17)31)24(36)21(23(19)35)18-14(32)5-9(27)6-15(18)33/h1-6,25-36H.
What are the key properties of 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol?
2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol has a molecular weight of 498.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol is sourced from PubChem (CID 102104043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).