(2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C36H50O5 — CID 50899366

IUPAC(2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIInChI=1S/C36H50O5/c1-7-36(8-2,29-16-18-32(26(3)21-29)40-24-31(38)23-37)30-17-19-33(27(4)22-30)41-25-34(39)35(5,6)20-12-15-28-13-10-9-11-14-28/h9-11,13-14,16-19,21-22,31,34,37-39H,7-8,12,15,20,23-25H2,1-6H3/t31-,34?/m0/s1
InChIKeyFBUJDFXXNNULOB-PTYUOYDSSA-N
MW562.79 g/mol
LogP6.93
Rot. Bonds16

About (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

(2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 50899366) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID50899366
Molecular FormulaC36H50O5
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC Name(2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIInChI=1S/C36H50O5/c1-7-36(8-2,29-16-18-32(26(3)21-29)40-24-31(38)23-37)30-17-19-33(27(4)22-30)41-25-34(39)35(5,6)20-12-15-28-13-10-9-11-14-28/h9-11,13-14,16-19,21-22,31,34,37-39H,7-8,12,15,20,23-25H2,1-6H3/t31-,34?/m0/s1
InChIKeyFBUJDFXXNNULOB-PTYUOYDSSA-N
XLogP6.93
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Bisphenol A diglycidyl ether
CID 2286
Nonaethylene Glycol Nonylphenyl Ether
CID 72385
Bisphenol A diglycidyl ether dimethacrylate
CID 15284
Triton X 100
CID 5590
2-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanol
CID 16033
3-(4-(1-(4-(3-Chloro-2-hydroxypropoxy)phenyl)-1-methylethyl)phenoxy)-1,2-propanediol
CID 4166922
Poly(oxy-1,2-ethanediyl), alpha-((1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxy-, potassium salt (1:1)
CID 24775
Bisphenol A bis(2-hydroxypropyl) ether
CID 8306
Bisphenol A diglycidyl ether diacrylate
CID 92212
Bisphenol A bis(2-hydroxyethyl)ether
CID 61909
20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol
CID 75622
2,4-Bis(1,1-dimethylethyl)-6-((4-methoxyphenyl)methyl)phenol
CID 100577

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 50899366) is (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(CC)(c1ccc(OCC(O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1.
What is the InChIKey of (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is FBUJDFXXNNULOB-PTYUOYDSSA-N. The full InChI is InChI=1S/C36H50O5/c1-7-36(8-2,29-16-18-32(26(3)21-29)40-24-31(38)23-37)30-17-19-33(27(4)22-30)41-25-34(39)35(5,6)20-12-15-28-13-10-9-11-14-28/h9-11,13-14,16-19,21-22,31,34,37-39H,7-8,12,15,20,23-25H2,1-6H3/t31-,34?/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
(2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 562.79 g/mol, XLogP of 6.93, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[4-(2-hydroxy-3,3-dimethyl-6-phenylhexoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 50899366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).