2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol

C40H50O4 — CID 164911986

IUPAC2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCc1cc(C)c(-c2cccc(C[C@@H](OC(C)C)[C@@H](Cc3cccc(-c4c(C)cc(C)cc4C)c3O)OC(C)C)c2O)c(C)c1
InChIInChI=1S/C40H50O4/c1-23(2)43-35(21-31-13-11-15-33(39(31)41)37-27(7)17-25(5)18-28(37)8)36(44-24(3)4)22-32-14-12-16-34(40(32)42)38-29(9)19-26(6)20-30(38)10/h11-20,23-24,35-36,41-42H,21-22H2,1-10H3/t35-,36-/m1/s1
InChIKeyLGIJYFQCVKHUNO-LQFQNGICSA-N
MW594.84 g/mol
LogP9.65
Rot. Bonds11

About 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol

2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol (PubChem CID 164911986) has the molecular formula C40H50O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol.

Molecular Properties

Compound Name2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
PubChem CID164911986
Molecular FormulaC40H50O4
Molecular Weight594.84 g/mol
Exact Mass594.37
IUPAC Name2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCc1cc(C)c(-c2cccc(C[C@@H](OC(C)C)[C@@H](Cc3cccc(-c4c(C)cc(C)cc4C)c3O)OC(C)C)c2O)c(C)c1
InChIInChI=1S/C40H50O4/c1-23(2)43-35(21-31-13-11-15-33(39(31)41)37-27(7)17-25(5)18-28(37)8)36(44-24(3)4)22-32-14-12-16-34(40(32)42)38-29(9)19-26(6)20-30(38)10/h11-20,23-24,35-36,41-42H,21-22H2,1-10H3/t35-,36-/m1/s1
InChIKeyLGIJYFQCVKHUNO-LQFQNGICSA-N
XLogP9.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol?
The IUPAC name of 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol (CID 164911986) is 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol.
What is the SMILES notation for 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol?
The canonical SMILES for 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol is Cc1cc(C)c(-c2cccc(C[C@@H](OC(C)C)[C@@H](Cc3cccc(-c4c(C)cc(C)cc4C)c3O)OC(C)C)c2O)c(C)c1.
What is the InChIKey of 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol?
The InChIKey is LGIJYFQCVKHUNO-LQFQNGICSA-N. The full InChI is InChI=1S/C40H50O4/c1-23(2)43-35(21-31-13-11-15-33(39(31)41)37-27(7)17-25(5)18-28(37)8)36(44-24(3)4)22-32-14-12-16-34(40(32)42)38-29(9)19-26(6)20-30(38)10/h11-20,23-24,35-36,41-42H,21-22H2,1-10H3/t35-,36-/m1/s1.
What are the key properties of 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol?
2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol has a molecular weight of 594.84 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol is sourced from PubChem (CID 164911986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).