2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol

C40H50O4 — CID 171580582

IUPAC2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCOC(C(OC)C(C)(C)c1cccc(-c2c(C)cc(C)cc2C)c1O)C(C)(C)c1cccc(-c2c(C)cc(C)cc2C)c1O
InChIInChI=1S/C40H50O4/c1-23-19-25(3)33(26(4)20-23)29-15-13-17-31(35(29)41)39(7,8)37(43-11)38(44-12)40(9,10)32-18-14-16-30(36(32)42)34-27(5)21-24(2)22-28(34)6/h13-22,37-38,41-42H,1-12H3
InChIKeyWBHZJWGRLOUHQJ-UHFFFAOYSA-N
MW594.84 g/mol
LogP9.57
Rot. Bonds9

About 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol

2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol (PubChem CID 171580582) has the molecular formula C40H50O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol.

Molecular Properties

Compound Name2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol
PubChem CID171580582
Molecular FormulaC40H50O4
Molecular Weight594.84 g/mol
Exact Mass594.37
IUPAC Name2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCOC(C(OC)C(C)(C)c1cccc(-c2c(C)cc(C)cc2C)c1O)C(C)(C)c1cccc(-c2c(C)cc(C)cc2C)c1O
InChIInChI=1S/C40H50O4/c1-23-19-25(3)33(26(4)20-23)29-15-13-17-31(35(29)41)39(7,8)37(43-11)38(44-12)40(9,10)32-18-14-16-30(36(32)42)34-27(5)21-24(2)22-28(34)6/h13-22,37-38,41-42H,1-12H3
InChIKeyWBHZJWGRLOUHQJ-UHFFFAOYSA-N
XLogP9.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol
CID 164911928
2-ethyl-6-(2,4,6-trimethylphenyl)phenol
CID 132576602
2,6-bis(2,4,6-trimethylphenyl)benzoate
CID 102375892
CID 134905872
CID 134905872
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-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 137158148
CID 137158148
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
2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)
CID 132518578
2-(2,6-dimethylphenyl)-6-methylphenol
CID 101298816
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol?
The IUPAC name of 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) is 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol.
What is the SMILES notation for 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol?
The canonical SMILES for 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol is COC(C(OC)C(C)(C)c1cccc(-c2c(C)cc(C)cc2C)c1O)C(C)(C)c1cccc(-c2c(C)cc(C)cc2C)c1O.
What is the InChIKey of 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol?
The InChIKey is WBHZJWGRLOUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O4/c1-23-19-25(3)33(26(4)20-23)29-15-13-17-31(35(29)41)39(7,8)37(43-11)38(44-12)40(9,10)32-18-14-16-30(36(32)42)34-27(5)21-24(2)22-28(34)6/h13-22,37-38,41-42H,1-12H3.
What are the key properties of 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol?
2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol has a molecular weight of 594.84 g/mol, XLogP of 9.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-3,4-dimethoxy-2,5-dimethylhexan-2-yl]-6-(2,4,6-trimethylphenyl)phenol is sourced from PubChem (CID 171580582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).