(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one

C28H50O2Si — CID 15392183

IUPAC(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
SMILESCC(C)=CCC[C@H](C)CC[C@H](/C=C/C=C/[C@]1(C)CCCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O2Si/c1-23(2)15-14-16-24(3)19-20-25(30-31(8,9)27(4,5)6)17-10-12-21-28(7)22-13-11-18-26(28)29/h10,12,15,17,21,24-25H,11,13-14,16,18-20,22H2,1-9H3/b17-10+,21-12+/t24-,25-,28+/m0/s1
InChIKeyUBYOHQPQIQUMRS-CXLITAMRSA-N
MW446.79 g/mol
LogP8.80
Rot. Bonds11

About (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one

(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one (PubChem CID 15392183) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
PubChem CID15392183
Molecular FormulaC28H50O2Si
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
SMILESCC(C)=CCC[C@H](C)CC[C@H](/C=C/C=C/[C@]1(C)CCCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O2Si/c1-23(2)15-14-16-24(3)19-20-25(30-31(8,9)27(4,5)6)17-10-12-21-28(7)22-13-11-18-26(28)29/h10,12,15,17,21,24-25H,11,13-14,16,18-20,22H2,1-9H3/b17-10+,21-12+/t24-,25-,28+/m0/s1
InChIKeyUBYOHQPQIQUMRS-CXLITAMRSA-N
XLogP8.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 58.80
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 102160305
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
(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
(2S,3R,6S)-2-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,7-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 134834299
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
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134961705
(8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxododeca-8,10-dienal
CID 134973762
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one?
The IUPAC name of (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one (CID 15392183) is (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one is CC(C)=CCC[C@H](C)CC[C@H](/C=C/C=C/[C@]1(C)CCCCC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one?
The InChIKey is UBYOHQPQIQUMRS-CXLITAMRSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-23(2)15-14-16-24(3)19-20-25(30-31(8,9)27(4,5)6)17-10-12-21-28(7)22-13-11-18-26(28)29/h10,12,15,17,21,24-25H,11,13-14,16,18-20,22H2,1-9H3/b17-10+,21-12+/t24-,25-,28+/m0/s1.
What are the key properties of (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one?
(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one has a molecular weight of 446.79 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one is sourced from PubChem (CID 15392183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).