(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid

C13H28O3Si — CID 135023452

IUPAC(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid
SMILESCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C13H28O3Si/c1-8-9-11(10(2)12(14)15)16-17(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyUXERUFUIFQSKOV-WDEREUQCSA-N
MW260.45 g/mol
LogP3.90
Rot. Bonds6

About (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid (PubChem CID 135023452) has the molecular formula C13H28O3Si and a molecular weight of 260.45 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid
PubChem CID135023452
Molecular FormulaC13H28O3Si
Molecular Weight260.45 g/mol
Exact Mass260.18
IUPAC Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid
SMILESCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C13H28O3Si/c1-8-9-11(10(2)12(14)15)16-17(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyUXERUFUIFQSKOV-WDEREUQCSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 10868598
2-Methylbutanoic acid, 3-(t-butyldimethylsilyloxy)-
CID 554647
methyl (2R,3R)-2-methyl-3-triethylsilyloxypentanoate
CID 16731925
(3s,4s)-3-[t-Butyl(dimethyl)siloxy]-4-methyldecanoic acid
CID 129748160
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoic acid
CID 134892483
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyldecanoic acid
CID 135016301
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid
CID 135039835
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanoic acid
CID 155931801
Pentanoic acid, 4-methyl-3-(t-butyldimethylsilyloxy)-, methyl ester
CID 608938
2-Ethyl-3-hydroxyhexanoic acid, dimethyl(tert-butyl)silyl ester
CID 6421207
methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpentanoate
CID 21604458
Methyl (2R,3R,4S)-3-(tert-butyldimethylsilyloxy)-2,4-dimethylhexanoate
CID 134744518

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid?
The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid (CID 135023452) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid?
The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid is CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid?
The InChIKey is UXERUFUIFQSKOV-WDEREUQCSA-N. The full InChI is InChI=1S/C13H28O3Si/c1-8-9-11(10(2)12(14)15)16-17(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid?
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid has a molecular weight of 260.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoic acid is sourced from PubChem (CID 135023452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).