(3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol

C38H46O4 — CID 164911928

IUPAC(3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol
SMILESCc1cc(C)c(-c2cccc(C(C)(C)[C@@H](O)[C@H](O)C(C)(C)c3cccc(-c4c(C)cc(C)cc4C)c3O)c2O)c(C)c1
InChIInChI=1S/C38H46O4/c1-21-17-23(3)31(24(4)18-21)27-13-11-15-29(33(27)39)37(7,8)35(41)36(42)38(9,10)30-16-12-14-28(34(30)40)32-25(5)19-22(2)20-26(32)6/h11-20,35-36,39-42H,1-10H3/t35-,36-/m0/s1
InChIKeyYVQKYXQACMXYHM-ZPGRZCPFSA-N
MW566.78 g/mol
LogP8.26
Rot. Bonds7

About (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol

(3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol (PubChem CID 164911928) has the molecular formula C38H46O4 and a molecular weight of 566.78 g/mol. Its IUPAC name is (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol
PubChem CID164911928
Molecular FormulaC38H46O4
Molecular Weight566.78 g/mol
Exact Mass566.34
IUPAC Name(3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol
SMILESCc1cc(C)c(-c2cccc(C(C)(C)[C@@H](O)[C@H](O)C(C)(C)c3cccc(-c4c(C)cc(C)cc4C)c3O)c2O)c(C)c1
InChIInChI=1S/C38H46O4/c1-21-17-23(3)31(24(4)18-21)27-13-11-15-29(33(27)39)37(7,8)35(41)36(42)38(9,10)30-16-12-14-28(34(30)40)32-25(5)19-22(2)20-26(32)6/h11-20,35-36,39-42H,1-10H3/t35-,36-/m0/s1
InChIKeyYVQKYXQACMXYHM-ZPGRZCPFSA-N
XLogP8.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol with MolForge

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Related Compounds

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
2-ethyl-6-(2,4,6-trimethylphenyl)phenol
CID 132576602
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)benzoate
CID 102375892
CID 137158148
CID 137158148
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
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-(2,6-dimethylphenyl)-6-methylphenol
CID 101298816
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061
5-(2,4,6-trimethylphenyl)benzene-1,2,4-triol
CID 101299568
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol?
The IUPAC name of (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol (CID 164911928) is (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol.
What is the SMILES notation for (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol?
The canonical SMILES for (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol is Cc1cc(C)c(-c2cccc(C(C)(C)[C@@H](O)[C@H](O)C(C)(C)c3cccc(-c4c(C)cc(C)cc4C)c3O)c2O)c(C)c1.
What is the InChIKey of (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol?
The InChIKey is YVQKYXQACMXYHM-ZPGRZCPFSA-N. The full InChI is InChI=1S/C38H46O4/c1-21-17-23(3)31(24(4)18-21)27-13-11-15-29(33(27)39)37(7,8)35(41)36(42)38(9,10)30-16-12-14-28(34(30)40)32-25(5)19-22(2)20-26(32)6/h11-20,35-36,39-42H,1-10H3/t35-,36-/m0/s1.
What are the key properties of (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol?
(3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol has a molecular weight of 566.78 g/mol, XLogP of 8.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2,5-bis[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,5-dimethylhexane-3,4-diol is sourced from PubChem (CID 164911928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).