trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one

C23H36O3Si — CID 56603590

IUPACtrans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one
SMILESC=C1CCCCCC(=O)O[C@@H](c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O3Si/c1-18-13-9-7-12-16-22(24)25-21(19-14-10-8-11-15-19)17-20(18)26-27(5,6)23(2,3)4/h8,10-11,14-15,20-21H,1,7,9,12-13,16-17H2,2-6H3/t20-,21-/m1/s1
InChIKeyZLQSALMXEHJQSW-NHCUHLMSSA-N
MW388.62 g/mol
LogP6.57
Rot. Bonds3

About trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one

trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one (PubChem CID 56603590) has the molecular formula C23H36O3Si and a molecular weight of 388.62 g/mol. Its IUPAC name is trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one.

Molecular Properties

Compound Nametrans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one
PubChem CID56603590
Molecular FormulaC23H36O3Si
Molecular Weight388.62 g/mol
Exact Mass388.24
IUPAC Nametrans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one
SMILESC=C1CCCCCC(=O)O[C@@H](c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O3Si/c1-18-13-9-7-12-16-22(24)25-21(19-14-10-8-11-15-19)17-20(18)26-27(5,6)23(2,3)4/h8,10-11,14-15,20-21H,1,7,9,12-13,16-17H2,2-6H3/t20-,21-/m1/s1
InChIKeyZLQSALMXEHJQSW-NHCUHLMSSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione
CID 53299559
(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpyrrolidin-2-one
CID 89246042
(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
CID 56603635
(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 175031512
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
5-phenyloxolan-2-one
CID 13884
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
tert-butyl-dimethyl-[(4-methylidene-2,3-dihydro-1H-naphthalen-1-yl)oxy]silane
CID 134980286
3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydrochromen-2-one
CID 162711473
4,6-diphenyloxan-2-one
CID 78061466
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylcyclohexan-1-one
CID 101106032
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylazetidin-2-one
CID 101383304

Frequently Asked Questions

What is the IUPAC name of trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one?
The IUPAC name of trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one (CID 56603590) is trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one.
What is the SMILES notation for trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one?
The canonical SMILES for trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one is C=C1CCCCCC(=O)O[C@@H](c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one?
The InChIKey is ZLQSALMXEHJQSW-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H36O3Si/c1-18-13-9-7-12-16-22(24)25-21(19-14-10-8-11-15-19)17-20(18)26-27(5,6)23(2,3)4/h8,10-11,14-15,20-21H,1,7,9,12-13,16-17H2,2-6H3/t20-,21-/m1/s1.
What are the key properties of trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one?
trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one has a molecular weight of 388.62 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one is sourced from PubChem (CID 56603590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).