2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol

C48H50O4 — CID 164911922

IUPAC2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCc1cc(C)c(-c2cccc(C[C@@H](OCc3ccccc3)[C@@H](Cc3cccc(-c4c(C)cc(C)cc4C)c3O)OCc3ccccc3)c2O)c(C)c1
InChIInChI=1S/C48H50O4/c1-31-23-33(3)45(34(4)24-31)41-21-13-19-39(47(41)49)27-43(51-29-37-15-9-7-10-16-37)44(52-30-38-17-11-8-12-18-38)28-40-20-14-22-42(48(40)50)46-35(5)25-32(2)26-36(46)6/h7-26,43-44,49-50H,27-30H2,1-6H3/t43-,44-/m1/s1
InChIKeyPVFULAZYJOSOBM-NDOUMJCMSA-N
MW690.92 g/mol
LogP11.24
Rot. Bonds13

About 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol

2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol (PubChem CID 164911922) has the molecular formula C48H50O4 and a molecular weight of 690.92 g/mol. Its IUPAC name is 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol.

Molecular Properties

Compound Name2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
PubChem CID164911922
Molecular FormulaC48H50O4
Molecular Weight690.92 g/mol
Exact Mass690.37
IUPAC Name2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCc1cc(C)c(-c2cccc(C[C@@H](OCc3ccccc3)[C@@H](Cc3cccc(-c4c(C)cc(C)cc4C)c3O)OCc3ccccc3)c2O)c(C)c1
InChIInChI=1S/C48H50O4/c1-31-23-33(3)45(34(4)24-31)41-21-13-19-39(47(41)49)27-43(51-29-37-15-9-7-10-16-37)44(52-30-38-17-11-8-12-18-38)28-40-20-14-22-42(48(40)50)46-35(5)25-32(2)26-36(46)6/h7-26,43-44,49-50H,27-30H2,1-6H3/t43-,44-/m1/s1
InChIKeyPVFULAZYJOSOBM-NDOUMJCMSA-N
XLogP11.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-ethyl-6-(2,4,6-trimethylphenyl)phenol
CID 132576602
(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid
CID 100527106
3-(2-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 117461801
2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene
CID 164911900
ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 144636073
2-[1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethyl]-4,6-dimethylphenol
CID 58819703
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
CID 137158148
CID 137158148
N-[[2-(2,4,6-trimethylphenyl)phenyl]methyl]ethanamine
CID 54910365
2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol
CID 171580582
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)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-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol (CID 164911922) is 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)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-bis(phenylmethoxy)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-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol is Cc1cc(C)c(-c2cccc(C[C@@H](OCc3ccccc3)[C@@H](Cc3cccc(-c4c(C)cc(C)cc4C)c3O)OCc3ccccc3)c2O)c(C)c1.
What is the InChIKey of 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol?
The InChIKey is PVFULAZYJOSOBM-NDOUMJCMSA-N. The full InChI is InChI=1S/C48H50O4/c1-31-23-33(3)45(34(4)24-31)41-21-13-19-39(47(41)49)27-43(51-29-37-15-9-7-10-16-37)44(52-30-38-17-11-8-12-18-38)28-40-20-14-22-42(48(40)50)46-35(5)25-32(2)26-36(46)6/h7-26,43-44,49-50H,27-30H2,1-6H3/t43-,44-/m1/s1.
What are the key properties of 2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol?
2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol has a molecular weight of 690.92 g/mol, XLogP of 11.24, 13 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-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol is sourced from PubChem (CID 164911922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).