[(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate

C22H44O4 — CID 101489265

IUPAC[(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate
SMILESCC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]([C@H](C)C[C@H](C)CC)[C@@H](C)CO
InChIInChI=1S/C22H44O4/c1-9-14(3)11-16(5)20(24)19(8)22(25)26-21(18(7)13-23)17(6)12-15(4)10-2/h14-21,23-24H,9-13H2,1-8H3/t14-,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyOYJPUHHHKCIERV-JRINFJIASA-N
MW372.59 g/mol
LogP4.67
Rot. Bonds13

About [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate

[(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate (PubChem CID 101489265) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate
PubChem CID101489265
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name[(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate
SMILESCC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]([C@H](C)C[C@H](C)CC)[C@@H](C)CO
InChIInChI=1S/C22H44O4/c1-9-14(3)11-16(5)20(24)19(8)22(25)26-21(18(7)13-23)17(6)12-15(4)10-2/h14-21,23-24H,9-13H2,1-8H3/t14-,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyOYJPUHHHKCIERV-JRINFJIASA-N
XLogP4.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-2,4,6-trimethyloctanoic acid
CID 14753157
methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate
CID 11736724
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
(2S)-2-ethyl-3,5-dimethylheptanamide
CID 143378708
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
(2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol
CID 10329806
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol
CID 90040731

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate?
The IUPAC name of [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate (CID 101489265) is [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate.
What is the SMILES notation for [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate?
The canonical SMILES for [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate is CC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]([C@H](C)C[C@H](C)CC)[C@@H](C)CO.
What is the InChIKey of [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate?
The InChIKey is OYJPUHHHKCIERV-JRINFJIASA-N. The full InChI is InChI=1S/C22H44O4/c1-9-14(3)11-16(5)20(24)19(8)22(25)26-21(18(7)13-23)17(6)12-15(4)10-2/h14-21,23-24H,9-13H2,1-8H3/t14-,15-,16-,17-,18+,19+,20+,21+/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate?
[(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate has a molecular weight of 372.59 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-1-hydroxy-2,4,6-trimethyloctan-3-yl] (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoate is sourced from PubChem (CID 101489265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).