2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol

C31H26O6 — CID 129291858

IUPAC2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol
SMILESOc1ccc(Cc2cc(Cc3ccc(O)cc3)c3cc(O)c(Cc4ccc(O)cc4)c(O)c3c2O)cc1
InChIInChI=1S/C31H26O6/c32-23-7-1-18(2-8-23)13-21-16-22(14-19-3-9-24(33)10-4-19)30(36)29-26(21)17-28(35)27(31(29)37)15-20-5-11-25(34)12-6-20/h1-12,16-17,32-37H,13-15H2
InChIKeyHDTKWHCKIXPALF-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.85
Rot. Bonds6

About 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol

2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol (PubChem CID 129291858) has the molecular formula C31H26O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol.

Molecular Properties

Compound Name2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol
PubChem CID129291858
Molecular FormulaC31H26O6
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol
SMILESOc1ccc(Cc2cc(Cc3ccc(O)cc3)c3cc(O)c(Cc4ccc(O)cc4)c(O)c3c2O)cc1
InChIInChI=1S/C31H26O6/c32-23-7-1-18(2-8-23)13-21-16-22(14-19-3-9-24(33)10-4-19)30(36)29-26(21)17-28(35)27(31(29)37)15-20-5-11-25(34)12-6-20/h1-12,16-17,32-37H,13-15H2
InChIKeyHDTKWHCKIXPALF-UHFFFAOYSA-N
XLogP5.85
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.54
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol?
The IUPAC name of 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol (CID 129291858) is 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol.
What is the SMILES notation for 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol?
The canonical SMILES for 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol is Oc1ccc(Cc2cc(Cc3ccc(O)cc3)c3cc(O)c(Cc4ccc(O)cc4)c(O)c3c2O)cc1.
What is the InChIKey of 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol?
The InChIKey is HDTKWHCKIXPALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O6/c32-23-7-1-18(2-8-23)13-21-16-22(14-19-3-9-24(33)10-4-19)30(36)29-26(21)17-28(35)27(31(29)37)15-20-5-11-25(34)12-6-20/h1-12,16-17,32-37H,13-15H2.
What are the key properties of 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol?
2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol has a molecular weight of 494.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol is sourced from PubChem (CID 129291858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).