(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one

C18H34O2Si — CID 11722953

IUPAC(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one
SMILESCC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)C=CCCC1
InChIInChI=1S/C18H34O2Si/c1-15(19)11-12-16(18(5)13-9-8-10-14-18)20-21(6,7)17(2,3)4/h9,13,16H,8,10-12,14H2,1-7H3/t16-,18+/m0/s1
InChIKeyOZNCMNGFINQXBM-FUHWJXTLSA-N
MW310.55 g/mol
LogP5.49
Rot. Bonds6

About (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one

(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one (PubChem CID 11722953) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one.

Molecular Properties

Compound Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one
PubChem CID11722953
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one
SMILESCC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)C=CCCC1
InChIInChI=1S/C18H34O2Si/c1-15(19)11-12-16(18(5)13-9-8-10-14-18)20-21(6,7)17(2,3)4/h9,13,16H,8,10-12,14H2,1-7H3/t16-,18+/m0/s1
InChIKeyOZNCMNGFINQXBM-FUHWJXTLSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]cyclohex-2-en-1-one
CID 11022792
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyldec-8-en-2-one
CID 11313407
(5R,6R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
CID 11645038
2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]acetaldehyde
CID 12132480
(5R,6R,9R,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 25022823
(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde
CID 134929794
(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one
CID 134945476
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134961705
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
CID 135019696
4-(3-((Tert-butyldimethylsilyl)oxy)propyl)-4-(3-methylbut-2-en-1-yl)cyclohex-2-en-1-one
CID 162786833

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one?
The IUPAC name of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one (CID 11722953) is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one.
What is the SMILES notation for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one?
The canonical SMILES for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one is CC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)C=CCCC1.
What is the InChIKey of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one?
The InChIKey is OZNCMNGFINQXBM-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-15(19)11-12-16(18(5)13-9-8-10-14-18)20-21(6,7)17(2,3)4/h9,13,16H,8,10-12,14H2,1-7H3/t16-,18+/m0/s1.
What are the key properties of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one?
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one has a molecular weight of 310.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one is sourced from PubChem (CID 11722953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).