[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate

C36H54O8S — CID 139881074

IUPAC[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate
SMILESCCC(C)(C)c1cc(C)c(COC(=O)CC(C)S(=O)(=O)C(C)CC(=O)OCc2c(C)cc(C(C)(C)CC)c(O)c2C)c(C)c1O
InChIInChI=1S/C36H54O8S/c1-13-35(9,10)29-15-21(3)27(25(7)33(29)39)19-43-31(37)17-23(5)45(41,42)24(6)18-32(38)44-20-28-22(4)16-30(34(40)26(28)8)36(11,12)14-2/h15-16,23-24,39-40H,13-14,17-20H2,1-12H3
InChIKeyVGYZOXFXDDQPTC-UHFFFAOYSA-N
MW646.89 g/mol
LogP7.47
Rot. Bonds14

About [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate

[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate (PubChem CID 139881074) has the molecular formula C36H54O8S and a molecular weight of 646.89 g/mol. Its IUPAC name is [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate.

Molecular Properties

Compound Name[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate
PubChem CID139881074
Molecular FormulaC36H54O8S
Molecular Weight646.89 g/mol
Exact Mass646.35
IUPAC Name[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate
SMILESCCC(C)(C)c1cc(C)c(COC(=O)CC(C)S(=O)(=O)C(C)CC(=O)OCc2c(C)cc(C(C)(C)CC)c(O)c2C)c(C)c1O
InChIInChI=1S/C36H54O8S/c1-13-35(9,10)29-15-21(3)27(25(7)33(29)39)19-43-31(37)17-23(5)45(41,42)24(6)18-32(38)44-20-28-22(4)16-30(34(40)26(28)8)36(11,12)14-2/h15-16,23-24,39-40H,13-14,17-20H2,1-12H3
InChIKeyVGYZOXFXDDQPTC-UHFFFAOYSA-N
XLogP7.47
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.89
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate?
The IUPAC name of [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate (CID 139881074) is [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate.
What is the SMILES notation for [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate?
The canonical SMILES for [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate is CCC(C)(C)c1cc(C)c(COC(=O)CC(C)S(=O)(=O)C(C)CC(=O)OCc2c(C)cc(C(C)(C)CC)c(O)c2C)c(C)c1O.
What is the InChIKey of [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate?
The InChIKey is VGYZOXFXDDQPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O8S/c1-13-35(9,10)29-15-21(3)27(25(7)33(29)39)19-43-31(37)17-23(5)45(41,42)24(6)18-32(38)44-20-28-22(4)16-30(34(40)26(28)8)36(11,12)14-2/h15-16,23-24,39-40H,13-14,17-20H2,1-12H3.
What are the key properties of [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate?
[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate has a molecular weight of 646.89 g/mol, XLogP of 7.47, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate is sourced from PubChem (CID 139881074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).