trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one

C22H42O2Si — CID 100971918

IUPACtrans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one
SMILESCC(C)=CCC[C@@H](C)CC[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C22H42O2Si/c1-17(2)10-9-11-18(3)12-13-19-14-20(23)16-21(15-19)24-25(7,8)22(4,5)6/h10,18-19,21H,9,11-16H2,1-8H3/t18-,19-,21+/m1/s1
InChIKeyFLUOOGSEXWIJPR-SBHAEUEKSA-N
MW366.66 g/mol
LogP6.91
Rot. Bonds8

About trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one

trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one (PubChem CID 100971918) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one
PubChem CID100971918
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Nametrans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one
SMILESCC(C)=CCC[C@@H](C)CC[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C22H42O2Si/c1-17(2)10-9-11-18(3)12-13-19-14-20(23)16-21(15-19)24-25(7,8)22(4,5)6/h10,18-19,21H,9,11-16H2,1-8H3/t18-,19-,21+/m1/s1
InChIKeyFLUOOGSEXWIJPR-SBHAEUEKSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.91
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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Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one (CID 100971918) is trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one is CC(C)=CCC[C@@H](C)CC[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one?
The InChIKey is FLUOOGSEXWIJPR-SBHAEUEKSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-17(2)10-9-11-18(3)12-13-19-14-20(23)16-21(15-19)24-25(7,8)22(4,5)6/h10,18-19,21H,9,11-16H2,1-8H3/t18-,19-,21+/m1/s1.
What are the key properties of trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one?
trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one has a molecular weight of 366.66 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one is sourced from PubChem (CID 100971918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).