(5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one

C15H32O3Si — CID 22949805

IUPAC(5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one
SMILESCCC(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O3Si/c1-9-12(17)15(5,6)13(10-11-16)18-19(7,8)14(2,3)4/h13,16H,9-11H2,1-8H3/t13-/m0/s1
InChIKeyMJXPGHJBTOTXLV-ZDUSSCGKSA-N
MW288.50 g/mol
LogP3.76
Rot. Bonds7

About (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one

(5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one (PubChem CID 22949805) has the molecular formula C15H32O3Si and a molecular weight of 288.50 g/mol. Its IUPAC name is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one.

Molecular Properties

Compound Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one
PubChem CID22949805
Molecular FormulaC15H32O3Si
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one
SMILESCCC(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O3Si/c1-9-12(17)15(5,6)13(10-11-16)18-19(7,8)14(2,3)4/h13,16H,9-11H2,1-8H3/t13-/m0/s1
InChIKeyMJXPGHJBTOTXLV-ZDUSSCGKSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one?
The IUPAC name of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one (CID 22949805) is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one.
What is the SMILES notation for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one?
The canonical SMILES for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one is CCC(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one?
The InChIKey is MJXPGHJBTOTXLV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H32O3Si/c1-9-12(17)15(5,6)13(10-11-16)18-19(7,8)14(2,3)4/h13,16H,9-11H2,1-8H3/t13-/m0/s1.
What are the key properties of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one?
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one has a molecular weight of 288.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one is sourced from PubChem (CID 22949805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).