(1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one

C18H30O2Si — CID 10566611

IUPAC(1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one
SMILESCC(C)=C[C@@]12C(=O)C[C@@H]1CC/C2=C\O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O2Si/c1-13(2)11-18-14(10-16(18)19)8-9-15(18)12-20-21(6,7)17(3,4)5/h11-12,14H,8-10H2,1-7H3/b15-12+/t14-,18+/m0/s1
InChIKeyXSGGEDAYMUCXPC-CVTMOZBXSA-N
MW306.52 g/mol
LogP5.23
Rot. Bonds3

About (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one

(1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one (PubChem CID 10566611) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one
PubChem CID10566611
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name(1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one
SMILESCC(C)=C[C@@]12C(=O)C[C@@H]1CC/C2=C\O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O2Si/c1-13(2)11-18-14(10-16(18)19)8-9-15(18)12-20-21(6,7)17(3,4)5/h11-12,14H,8-10H2,1-7H3/b15-12+/t14-,18+/m0/s1
InChIKeyXSGGEDAYMUCXPC-CVTMOZBXSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one (CID 10566611) is (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one is CC(C)=C[C@@]12C(=O)C[C@@H]1CC/C2=C\O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one?
The InChIKey is XSGGEDAYMUCXPC-CVTMOZBXSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-13(2)11-18-14(10-16(18)19)8-9-15(18)12-20-21(6,7)17(3,4)5/h11-12,14H,8-10H2,1-7H3/b15-12+/t14-,18+/m0/s1.
What are the key properties of (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one?
(1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one has a molecular weight of 306.52 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-methylprop-1-enyl)bicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 10566611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).