(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid

C18H38O3Si — CID 57189569

IUPAC(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](CC[C@H](C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O3Si/c1-13(2)12-15(21-22(8,9)18(5,6)7)10-11-16(14(3)4)17(19)20/h13-16H,10-12H2,1-9H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyDAYSMSJJIYINRV-HOTGVXAUSA-N
MW330.59 g/mol
LogP5.56
Rot. Bonds9

About (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid

(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid (PubChem CID 57189569) has the molecular formula C18H38O3Si and a molecular weight of 330.59 g/mol. Its IUPAC name is (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid
PubChem CID57189569
Molecular FormulaC18H38O3Si
Molecular Weight330.59 g/mol
Exact Mass330.26
IUPAC Name(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](CC[C@H](C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O3Si/c1-13(2)12-15(21-22(8,9)18(5,6)7)10-11-16(14(3)4)17(19)20/h13-16H,10-12H2,1-9H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyDAYSMSJJIYINRV-HOTGVXAUSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid?
The IUPAC name of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid (CID 57189569) is (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid.
What is the SMILES notation for (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid?
The canonical SMILES for (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid is CC(C)C[C@H](CC[C@H](C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid?
The InChIKey is DAYSMSJJIYINRV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H38O3Si/c1-13(2)12-15(21-22(8,9)18(5,6)7)10-11-16(14(3)4)17(19)20/h13-16H,10-12H2,1-9H3,(H,19,20)/t15-,16-/m0/s1.
What are the key properties of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid?
(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid has a molecular weight of 330.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-propan-2-yloctanoic acid is sourced from PubChem (CID 57189569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).