2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol

C31H34O4 — CID 138718812

IUPAC2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol
SMILESCc1cc(CC2=C(O)C(C)CC=C2)c(O)c(Cc2cc(C)cc(Cc3cccc(C)c3O)c2O)c1
InChIInChI=1S/C31H34O4/c1-18-11-24(15-22-9-5-7-20(3)28(22)32)30(34)26(13-18)17-27-14-19(2)12-25(31(27)35)16-23-10-6-8-21(4)29(23)33/h5-7,9-14,21,32-35H,8,15-17H2,1-4H3
InChIKeyGHWBQYADOFENRR-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.86
Rot. Bonds6

About 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol

2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol (PubChem CID 138718812) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol
PubChem CID138718812
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol
SMILESCc1cc(CC2=C(O)C(C)CC=C2)c(O)c(Cc2cc(C)cc(Cc3cccc(C)c3O)c2O)c1
InChIInChI=1S/C31H34O4/c1-18-11-24(15-22-9-5-7-20(3)28(22)32)30(34)26(13-18)17-27-14-19(2)12-25(31(27)35)16-23-10-6-8-21(4)29(23)33/h5-7,9-14,21,32-35H,8,15-17H2,1-4H3
InChIKeyGHWBQYADOFENRR-UHFFFAOYSA-N
XLogP6.86
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The IUPAC name of 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol (CID 138718812) is 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol.
What is the SMILES notation for 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The canonical SMILES for 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol is Cc1cc(CC2=C(O)C(C)CC=C2)c(O)c(Cc2cc(C)cc(Cc3cccc(C)c3O)c2O)c1.
What is the InChIKey of 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The InChIKey is GHWBQYADOFENRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-18-11-24(15-22-9-5-7-20(3)28(22)32)30(34)26(13-18)17-27-14-19(2)12-25(31(27)35)16-23-10-6-8-21(4)29(23)33/h5-7,9-14,21,32-35H,8,15-17H2,1-4H3.
What are the key properties of 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol has a molecular weight of 470.61 g/mol, XLogP of 6.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[(2-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-3-methylphenyl)methyl]-4-methylphenol is sourced from PubChem (CID 138718812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).