(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one

C14H30O2Si — CID 15030369

IUPAC(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one
SMILESCC(=O)CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O2Si/c1-11(9-10-12(2)15)13(3)16-17(7,8)14(4,5)6/h11,13H,9-10H2,1-8H3/t11-,13+/m0/s1
InChIKeyYXXSPVJRKYEZQE-WCQYABFASA-N
MW258.48 g/mol
LogP4.40
Rot. Bonds6

About (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one

(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one (PubChem CID 15030369) has the molecular formula C14H30O2Si and a molecular weight of 258.48 g/mol. Its IUPAC name is (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one.

Molecular Properties

Compound Name(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one
PubChem CID15030369
Molecular FormulaC14H30O2Si
Molecular Weight258.48 g/mol
Exact Mass258.20
IUPAC Name(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one
SMILESCC(=O)CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O2Si/c1-11(9-10-12(2)15)13(3)16-17(7,8)14(4,5)6/h11,13H,9-10H2,1-8H3/t11-,13+/m0/s1
InChIKeyYXXSPVJRKYEZQE-WCQYABFASA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
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 (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one?
The IUPAC name of (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one (CID 15030369) is (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one.
What is the SMILES notation for (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one?
The canonical SMILES for (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one is CC(=O)CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one?
The InChIKey is YXXSPVJRKYEZQE-WCQYABFASA-N. The full InChI is InChI=1S/C14H30O2Si/c1-11(9-10-12(2)15)13(3)16-17(7,8)14(4,5)6/h11,13H,9-10H2,1-8H3/t11-,13+/m0/s1.
What are the key properties of (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one?
(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one has a molecular weight of 258.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one is sourced from PubChem (CID 15030369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).