(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid

C16H32O5Si — CID 87206561

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid
SMILESCOC(=O)C([C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O5Si/c1-15(2,3)13(14(19)20-7)11(10-12(17)18)21-22(8,9)16(4,5)6/h11,13H,10H2,1-9H3,(H,17,18)/t11-,13?/m1/s1
InChIKeyMXTSWSYSDCLSRN-JTDNENJMSA-N
MW332.51 g/mol
LogP3.69
Rot. Bonds6

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid (PubChem CID 87206561) has the molecular formula C16H32O5Si and a molecular weight of 332.51 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid
PubChem CID87206561
Molecular FormulaC16H32O5Si
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid
SMILESCOC(=O)C([C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O5Si/c1-15(2,3)13(14(19)20-7)11(10-12(17)18)21-22(8,9)16(4,5)6/h11,13H,10H2,1-9H3,(H,17,18)/t11-,13?/m1/s1
InChIKeyMXTSWSYSDCLSRN-JTDNENJMSA-N
XLogP3.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoic acid
CID 58901321
(3R)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethylpentanedioic acid
CID 91132868
(4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid
CID 159702256
3-[Tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid
CID 164898636
3-[Tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid
CID 164898637
3-[Tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid
CID 164898638
3-[Tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid
CID 164898641
Bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate
CID 167557761
(3R)-3-dimethylsilyloxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid
CID 173032269
Bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate
CID 173298889
(3R,4R,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-hydroxy-3-methyloxan-2-one
CID 102163304

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid (CID 87206561) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid is COC(=O)C([C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid?
The InChIKey is MXTSWSYSDCLSRN-JTDNENJMSA-N. The full InChI is InChI=1S/C16H32O5Si/c1-15(2,3)13(14(19)20-7)11(10-12(17)18)21-22(8,9)16(4,5)6/h11,13H,10H2,1-9H3,(H,17,18)/t11-,13?/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid has a molecular weight of 332.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-5,5-dimethylhexanoic acid is sourced from PubChem (CID 87206561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).