(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde

C19H36O2Si — CID 157169562

IUPAC(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde
SMILESCCC(CC)[C@H]1CC(C=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O2Si/c1-9-15(10-2)16-11-17(13-20)14(3)18(12-16)21-22(7,8)19(4,5)6/h13,15-16,18H,9-12H2,1-8H3/t16-,18-/m0/s1
InChIKeyVHOZAZHYVXJPLF-WMZOPIPTSA-N
MW324.58 g/mol
LogP5.74
Rot. Bonds6

About (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde (PubChem CID 157169562) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde
PubChem CID157169562
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde
SMILESCCC(CC)[C@H]1CC(C=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O2Si/c1-9-15(10-2)16-11-17(13-20)14(3)18(12-16)21-22(7,8)19(4,5)6/h13,15-16,18H,9-12H2,1-8H3/t16-,18-/m0/s1
InChIKeyVHOZAZHYVXJPLF-WMZOPIPTSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.74
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'}

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Related Compounds

(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
CID 134945473
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
5-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 11022379
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexene-1-carbaldehyde
CID 13886708
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde
CID 89472489
4-[2-Tri(propan-2-yl)silyloxyethyl]cyclohexene-1,2-dicarbaldehyde
CID 91226156
(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-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde
CID 140798043
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 140847787
(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
CID 156625575
methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate
CID 157169563
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
CID 158135289

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde (CID 157169562) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde is CCC(CC)[C@H]1CC(C=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde?
The InChIKey is VHOZAZHYVXJPLF-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-9-15(10-2)16-11-17(13-20)14(3)18(12-16)21-22(7,8)19(4,5)6/h13,15-16,18H,9-12H2,1-8H3/t16-,18-/m0/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde?
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde has a molecular weight of 324.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 157169562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).