bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate

C38H56O4 — CID 158031655

IUPACbis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](C)c1ccc(C)cc1C.Cc1ccc([C@H](C)[C@H](C)O)c(C)c1.Cc1ccc([C@H](C)[C@H](C)O)c(C)c1
InChIInChI=1S/C14H20O2.2C12H18O/c1-9-6-7-14(10(2)8-9)11(3)12(4)16-13(5)15;2*1-8-5-6-12(9(2)7-8)10(3)11(4)13/h6-8,11-12H,1-5H3;2*5-7,10-11,13H,1-4H3/t11-,12+;2*10-,11+/m011/s1
InChIKeyFHGFFOHCZDCRSW-MOBPSZTGSA-N
MW576.86 g/mol
LogP8.93
Rot. Bonds7

About bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate

bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate (PubChem CID 158031655) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate.

Molecular Properties

Compound Namebis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate
PubChem CID158031655
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Namebis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](C)c1ccc(C)cc1C.Cc1ccc([C@H](C)[C@H](C)O)c(C)c1.Cc1ccc([C@H](C)[C@H](C)O)c(C)c1
InChIInChI=1S/C14H20O2.2C12H18O/c1-9-6-7-14(10(2)8-9)11(3)12(4)16-13(5)15;2*1-8-5-6-12(9(2)7-8)10(3)11(4)13/h6-8,11-12H,1-5H3;2*5-7,10-11,13H,1-4H3/t11-,12+;2*10-,11+/m011/s1
InChIKeyFHGFFOHCZDCRSW-MOBPSZTGSA-N
XLogP8.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,4-dimethylphenyl)butan-2-yl]-2,4-dimethylbenzene;ethane
CID 91220313
(1R,2R)-1-amino-1-(2,4-dimethylphenyl)propan-2-ol
CID 131023872
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate
CID 139473087
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
3-hydroxybutan-2-one;1,2,4-trimethylbenzene
CID 153375411
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]hydroxylamine
CID 130067534
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473009
2-(2,4-dimethylphenyl)-2-hydroxy-N,N-dimethylacetamide
CID 82126531
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854

Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate?
The IUPAC name of bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate (CID 158031655) is bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate.
What is the SMILES notation for bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate?
The canonical SMILES for bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate is CC(=O)O[C@H](C)[C@H](C)c1ccc(C)cc1C.Cc1ccc([C@H](C)[C@H](C)O)c(C)c1.Cc1ccc([C@H](C)[C@H](C)O)c(C)c1.
What is the InChIKey of bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate?
The InChIKey is FHGFFOHCZDCRSW-MOBPSZTGSA-N. The full InChI is InChI=1S/C14H20O2.2C12H18O/c1-9-6-7-14(10(2)8-9)11(3)12(4)16-13(5)15;2*1-8-5-6-12(9(2)7-8)10(3)11(4)13/h6-8,11-12H,1-5H3;2*5-7,10-11,13H,1-4H3/t11-,12+;2*10-,11+/m011/s1.
What are the key properties of bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate?
bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate has a molecular weight of 576.86 g/mol, XLogP of 8.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate is sourced from PubChem (CID 158031655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).