(4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one

C19H34O2Si — CID 101260348

IUPAC(4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one
SMILESC/C=C/C[C@@H]1C(C)=CC(=O)C[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-9-10-11-17-15(2)12-16(20)13-19(17,6)14-21-22(7,8)18(3,4)5/h9-10,12,17H,11,13-14H2,1-8H3/b10-9+/t17-,19-/m1/s1
InChIKeyKZOJRVXDOISFPC-BBSZANLASA-N
MW322.57 g/mol
LogP5.52
Rot. Bonds5

About (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one

(4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one (PubChem CID 101260348) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one
PubChem CID101260348
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one
SMILESC/C=C/C[C@@H]1C(C)=CC(=O)C[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-9-10-11-17-15(2)12-16(20)13-19(17,6)14-21-22(7,8)18(3,4)5/h9-10,12,17H,11,13-14H2,1-8H3/b10-9+/t17-,19-/m1/s1
InChIKeyKZOJRVXDOISFPC-BBSZANLASA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.52
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

4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 85401037
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylpyrrolidin-2-one
CID 153401170
4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 88738434
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
CID 139591345
3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopent-2-en-1-one
CID 15649271
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylpyrrolidin-2-one
CID 153401151
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(1R,4S,7S,9R,10R,11S,12R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethenyl-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 102579494
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-propan-2-ylcyclopent-2-en-1-one
CID 14136544
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl] formate
CID 88528246
(Z)-7-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 70399511

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one (CID 101260348) is (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one is C/C=C/C[C@@H]1C(C)=CC(=O)C[C@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KZOJRVXDOISFPC-BBSZANLASA-N. The full InChI is InChI=1S/C19H34O2Si/c1-9-10-11-17-15(2)12-16(20)13-19(17,6)14-21-22(7,8)18(3,4)5/h9-10,12,17H,11,13-14H2,1-8H3/b10-9+/t17-,19-/m1/s1.
What are the key properties of (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
(4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one has a molecular weight of 322.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 101260348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).