trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one

C18H31BrO2Si — CID 146168418

IUPACtrans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one
SMILESC=C[C@@H]1CCCC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=C)Br
InChIInChI=1S/C18H31BrO2Si/c1-8-15-10-9-11-16(20)18(15,12-14(2)19)13-21-22(6,7)17(3,4)5/h8,15H,1-2,9-13H2,3-7H3/t15-,18-/m1/s1
InChIKeyBBGWZKFXQHURIB-CRAIPNDOSA-N
MW387.43 g/mol
LogP5.85
Rot. Bonds6

About trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one

trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one (PubChem CID 146168418) has the molecular formula C18H31BrO2Si and a molecular weight of 387.43 g/mol. Its IUPAC name is trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one
PubChem CID146168418
Molecular FormulaC18H31BrO2Si
Molecular Weight387.43 g/mol
Exact Mass386.13
IUPAC Nametrans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one
SMILESC=C[C@@H]1CCCC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=C)Br
InChIInChI=1S/C18H31BrO2Si/c1-8-15-10-9-11-16(20)18(15,12-14(2)19)13-21-22(6,7)17(3,4)5/h8,15H,1-2,9-13H2,3-7H3/t15-,18-/m1/s1
InChIKeyBBGWZKFXQHURIB-CRAIPNDOSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.85
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

(5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
CID 102275966
cis-(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenyl-3-methylcyclohexan-1-one
CID 71519111

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one?
The IUPAC name of trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one (CID 146168418) is trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one is C=C[C@@H]1CCCC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC(=C)Br.
What is the InChIKey of trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one?
The InChIKey is BBGWZKFXQHURIB-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H31BrO2Si/c1-8-15-10-9-11-16(20)18(15,12-14(2)19)13-21-22(6,7)17(3,4)5/h8,15H,1-2,9-13H2,3-7H3/t15-,18-/m1/s1.
What are the key properties of trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one?
trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one has a molecular weight of 387.43 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one is sourced from PubChem (CID 146168418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).