tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate

C19H40O4Si — CID 10861332

IUPACtert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H40O4Si/c1-13(2)17(23-24(10,11)19(7,8)9)14(3)15(20)12-16(21)22-18(4,5)6/h13-15,17,20H,12H2,1-11H3/t14-,15+,17+/m0/s1
InChIKeyIIQPRKMCCHBWEC-ZMSDIMECSA-N
MW360.61 g/mol
LogP4.76
Rot. Bonds7

About tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate

tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate (PubChem CID 10861332) has the molecular formula C19H40O4Si and a molecular weight of 360.61 g/mol. Its IUPAC name is tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
PubChem CID10861332
Molecular FormulaC19H40O4Si
Molecular Weight360.61 g/mol
Exact Mass360.27
IUPAC Nametert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H40O4Si/c1-13(2)17(23-24(10,11)19(7,8)9)14(3)15(20)12-16(21)22-18(4,5)6/h13-15,17,20H,12H2,1-11H3/t14-,15+,17+/m0/s1
InChIKeyIIQPRKMCCHBWEC-ZMSDIMECSA-N
XLogP4.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
The IUPAC name of tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate (CID 10861332) is tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
The canonical SMILES for tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
The InChIKey is IIQPRKMCCHBWEC-ZMSDIMECSA-N. The full InChI is InChI=1S/C19H40O4Si/c1-13(2)17(23-24(10,11)19(7,8)9)14(3)15(20)12-16(21)22-18(4,5)6/h13-15,17,20H,12H2,1-11H3/t14-,15+,17+/m0/s1.
What are the key properties of tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate has a molecular weight of 360.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate is sourced from PubChem (CID 10861332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).