(5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one

C13H26O3Si — CID 11184496

IUPAC(5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one
SMILESC=CC(=O)C[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-8-11(14)9-12(15)10(2)16-17(6,7)13(3,4)5/h8,10,12,15H,1,9H2,2-7H3/t10-,12+/m0/s1
InChIKeyCJWDBBLJYLQBLY-CMPLNLGQSA-N
MW258.43 g/mol
LogP2.90
Rot. Bonds6

About (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one

(5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one (PubChem CID 11184496) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one.

Molecular Properties

Compound Name(5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one
PubChem CID11184496
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one
SMILESC=CC(=O)C[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-8-11(14)9-12(15)10(2)16-17(6,7)13(3,4)5/h8,10,12,15H,1,9H2,2-7H3/t10-,12+/m0/s1
InChIKeyCJWDBBLJYLQBLY-CMPLNLGQSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one?
The IUPAC name of (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one (CID 11184496) is (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one.
What is the SMILES notation for (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one?
The canonical SMILES for (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one is C=CC(=O)C[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one?
The InChIKey is CJWDBBLJYLQBLY-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H26O3Si/c1-8-11(14)9-12(15)10(2)16-17(6,7)13(3,4)5/h8,10,12,15H,1,9H2,2-7H3/t10-,12+/m0/s1.
What are the key properties of (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one?
(5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one has a molecular weight of 258.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-1-en-3-one is sourced from PubChem (CID 11184496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).