(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one

C18H32O3Si — CID 134961705

IUPAC(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CC[C@@]1(C)C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H32O3Si/c1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h9-10,14-15H,11-12H2,1-8H3/t14-,15+,18+/m0/s1
InChIKeyZFNAIVVZVLUFMC-HDMKZQKVSA-N
MW324.54 g/mol
LogP4.53
Rot. Bonds5

About (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one

(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one (PubChem CID 134961705) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
PubChem CID134961705
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CC[C@@]1(C)C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H32O3Si/c1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h9-10,14-15H,11-12H2,1-8H3/t14-,15+,18+/m0/s1
InChIKeyZFNAIVVZVLUFMC-HDMKZQKVSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 11494355
6-[3-[Tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
CID 52921111
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
1-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-2-en-4-one
CID 102422283
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-(3-methylbut-2-en-1-yl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786780
4-(3-((Tert-butyldimethylsilyl)oxy)propyl)-4-(3-methylbut-2-en-1-yl)cyclohex-2-en-1-one
CID 162786833
(3R,7R)-7-((E)-but-2-en-1-yl)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786860
(3aR,7aR)-7a-(3-((tert-butyldimethylsilyl)oxy)propyl)-3,3-dimethyl-3,3a,4,7a-tetrahydro-5H-inden-5-one
CID 162786861

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one (CID 134961705) is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one is CC(=O)CC[C@@]1(C)C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one?
The InChIKey is ZFNAIVVZVLUFMC-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h9-10,14-15H,11-12H2,1-8H3/t14-,15+,18+/m0/s1.
What are the key properties of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one?
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one has a molecular weight of 324.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 134961705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).