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

C19H34O2Si — CID 11461446

IUPAC(4S,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+/m0/s1
InChIKeyKZOJRVXDOISFPC-NYPDKFTISA-N
MW322.57 g/mol
LogP5.52
Rot. Bonds5

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

(4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one (PubChem CID 11461446) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one
PubChem CID11461446
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(4S,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+/m0/s1
InChIKeyKZOJRVXDOISFPC-NYPDKFTISA-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

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
3-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]cyclohexan-1-one
CID 101625783
(4R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]cyclohex-2-en-1-one
CID 135016080
(Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal
CID 138979965
4-(3-((Tert-butyldimethylsilyl)oxy)propyl)-4-(3-methylbut-2-en-1-yl)cyclohex-2-en-1-one
CID 162786833
(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one
CID 10590061
(6S)-6-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-3-methylcyclohex-2-en-1-one
CID 10979836
14-(2-(Tert-butyldimethylsiloxy)ethyl)-6,10,14-trimethylcyclotetradeca-2(E),6(E),10(E)-trienone
CID 134758304
(2Z,6Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164362
5-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 58940336
5-[[Tert-butyl(dimethyl)silyl]oxymethyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 70433943
(5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
CID 140798052

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one (CID 11461446) is (4S,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 (4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S,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 (4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KZOJRVXDOISFPC-NYPDKFTISA-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+/m0/s1.
What are the key properties of (4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one?
(4S,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 (4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11461446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).