(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one

C13H24O2Si — CID 12666238

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O2Si/c1-10-9-11(14)7-8-12(10)15-16(5,6)13(2,3)4/h9,12H,7-8H2,1-6H3/t12-/m0/s1
InChIKeyKULLMVZATQYVNT-LBPRGKRZSA-N
MW240.42 g/mol
LogP3.69
Rot. Bonds2

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one (PubChem CID 12666238) has the molecular formula C13H24O2Si and a molecular weight of 240.42 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one
PubChem CID12666238
Molecular FormulaC13H24O2Si
Molecular Weight240.42 g/mol
Exact Mass240.15
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O2Si/c1-10-9-11(14)7-8-12(10)15-16(5,6)13(2,3)4/h9,12H,7-8H2,1-6H3/t12-/m0/s1
InChIKeyKULLMVZATQYVNT-LBPRGKRZSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.69
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 (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one (CID 12666238) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one is CC1=CC(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one?
The InChIKey is KULLMVZATQYVNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24O2Si/c1-10-9-11(14)7-8-12(10)15-16(5,6)13(2,3)4/h9,12H,7-8H2,1-6H3/t12-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one has a molecular weight of 240.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 12666238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).