2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde

C20H36O2Si — CID 162397380

IUPAC2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC(C)=CC[C@@H]1CC=O
InChIInChI=1S/C20H36O2Si/c1-9-16(3)19(22-23(7,8)20(4,5)6)18-14-15(2)10-11-17(18)12-13-21/h9-10,13,17-19H,11-12,14H2,1-8H3/b16-9+/t17-,18+,19-/m1/s1
InChIKeyHBEMFHGNKHZOJP-NFQWHKGOSA-N
MW336.59 g/mol
LogP5.90
Rot. Bonds6

About 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde

2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde (PubChem CID 162397380) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde
PubChem CID162397380
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC(C)=CC[C@@H]1CC=O
InChIInChI=1S/C20H36O2Si/c1-9-16(3)19(22-23(7,8)20(4,5)6)18-14-15(2)10-11-17(18)12-13-21/h9-10,13,17-19H,11-12,14H2,1-8H3/b16-9+/t17-,18+,19-/m1/s1
InChIKeyHBEMFHGNKHZOJP-NFQWHKGOSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]acetaldehyde
CID 12132480
(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
2-[(1R,5R,6R)-2-methyl-5-propan-2-yl-6-(triethylsilyloxymethyl)cyclohex-2-en-1-yl]acetaldehyde
CID 10903449
2-[(1R,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
CID 11088648
2-[4-[Tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetaldehyde
CID 85416374
(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal
CID 89169961
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde
CID 89472489
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal
CID 140765700
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
CID 140798037
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 140847787
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde
CID 157169562
tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane
CID 159066370

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde (CID 162397380) is 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC(C)=CC[C@@H]1CC=O.
What is the InChIKey of 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is HBEMFHGNKHZOJP-NFQWHKGOSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-9-16(3)19(22-23(7,8)20(4,5)6)18-14-15(2)10-11-17(18)12-13-21/h9-10,13,17-19H,11-12,14H2,1-8H3/b16-9+/t17-,18+,19-/m1/s1.
What are the key properties of 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde?
2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 336.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 162397380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).