(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one

C15H28O2Si — CID 11288654

IUPAC(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one
SMILESCC1=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C15H28O2Si/c1-11-10-12(2)14(9-8-13(11)16)17-18(6,7)15(3,4)5/h10,12,14H,8-9H2,1-7H3/t12-,14-/m0/s1
InChIKeyPUKSULQLUZTHGV-JSGCOSHPSA-N
MW268.47 g/mol
LogP4.32
Rot. Bonds2

About (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one (PubChem CID 11288654) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one
PubChem CID11288654
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one
SMILESCC1=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C15H28O2Si/c1-11-10-12(2)14(9-8-13(11)16)17-18(6,7)15(3,4)5/h10,12,14H,8-9H2,1-7H3/t12-,14-/m0/s1
InChIKeyPUKSULQLUZTHGV-JSGCOSHPSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138976506
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one
CID 86593511
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-methylidene-3-propan-2-ylcyclopent-2-en-1-one
CID 10334655
(4S)-4-([[Tert-butyl(dimethyl)silyl]oxy]methyl)-2-isopropyl-4-methyl-2-cyclopenten-1-one
CID 14136544
(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one
CID 10590061
(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione
CID 59412218
(4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one
CID 174150569
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-5-methylidenecyclopent-2-en-1-one
CID 10333167
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclohex-2-en-1-one
CID 10999625
(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohex-2-en-1-one
CID 23631211
(1R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-3-en-2-one
CID 59053150

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one?
The IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one (CID 11288654) is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one?
The canonical SMILES for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one is CC1=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC1=O.
What is the InChIKey of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one?
The InChIKey is PUKSULQLUZTHGV-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-11-10-12(2)14(9-8-13(11)16)17-18(6,7)15(3,4)5/h10,12,14H,8-9H2,1-7H3/t12-,14-/m0/s1.
What are the key properties of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one?
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one has a molecular weight of 268.47 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one is sourced from PubChem (CID 11288654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).