4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one

C25H38O3Si — CID 15402494

IUPAC4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one
SMILESCOC1(O[Si](C)(C)C(C)(C)C)CC1(CCCC1C=CC(=O)CC1)c1ccccc1
InChIInChI=1S/C25H38O3Si/c1-23(2,3)29(5,6)28-25(27-4)19-24(25,21-12-8-7-9-13-21)18-10-11-20-14-16-22(26)17-15-20/h7-9,12-14,16,20H,10-11,15,17-19H2,1-6H3
InChIKeyMONRZFBWVGIVMU-UHFFFAOYSA-N
MW414.66 g/mol
LogP6.40
Rot. Bonds8

About 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one

4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one (PubChem CID 15402494) has the molecular formula C25H38O3Si and a molecular weight of 414.66 g/mol. Its IUPAC name is 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one
PubChem CID15402494
Molecular FormulaC25H38O3Si
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one
SMILESCOC1(O[Si](C)(C)C(C)(C)C)CC1(CCCC1C=CC(=O)CC1)c1ccccc1
InChIInChI=1S/C25H38O3Si/c1-23(2,3)29(5,6)28-25(27-4)19-24(25,21-12-8-7-9-13-21)18-10-11-20-14-16-22(26)17-15-20/h7-9,12-14,16,20H,10-11,15,17-19H2,1-6H3
InChIKeyMONRZFBWVGIVMU-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 11402212
tert-butyl-(2,2-difluoro-3-methyl-1-phenylcyclopropyl)oxy-dimethylsilane
CID 162540016
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolan-2-ol
CID 102285704
tert-butyl-dimethyl-[[(3S,5S)-2-methyl-5-phenyl-3-propan-2-yl-1,2-oxazolidin-5-yl]oxy]silane
CID 134924163
(2aR,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2a-methyl-2,7-dihydrocyclobuta[a]inden-1-one
CID 11666836
dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 138973205
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415230
tert-butyl-[[(2S,3R)-2-ethyl-3-methyl-3-phenyloxiran-2-yl]methoxy]-dimethylsilane
CID 101364464
[(1S,2S)-1-methoxy-2-phenyl-2-propan-2-ylcyclopropyl]oxy-trimethylsilane
CID 10378846
(5S)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
CID 102262809
2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid
CID 123591457
[(3S,5S)-2-benzyl-5-phenyl-3-propan-2-yl-1,2-oxazolidin-5-yl]oxy-tert-butyl-dimethylsilane
CID 134923906

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one?
The IUPAC name of 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one (CID 15402494) is 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one is COC1(O[Si](C)(C)C(C)(C)C)CC1(CCCC1C=CC(=O)CC1)c1ccccc1.
What is the InChIKey of 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one?
The InChIKey is MONRZFBWVGIVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3Si/c1-23(2,3)29(5,6)28-25(27-4)19-24(25,21-12-8-7-9-13-21)18-10-11-20-14-16-22(26)17-15-20/h7-9,12-14,16,20H,10-11,15,17-19H2,1-6H3.
What are the key properties of 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one?
4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one has a molecular weight of 414.66 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-phenylcyclopropyl]propyl]cyclohex-2-en-1-one is sourced from PubChem (CID 15402494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).