(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal

C20H32O3Si — CID 11727786

IUPAC(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal
SMILESC[C@@H](C=O)[C@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O3Si/c1-17(15-21)19(23-24(5,6)20(2,3)4)13-10-14-22-16-18-11-8-7-9-12-18/h7-13,15,17,19H,14,16H2,1-6H3/b13-10+/t17-,19-/m0/s1
InChIKeySIBAHBMURAZPAL-VHCSCNJLSA-N
MW348.56 g/mol
LogP4.98
Rot. Bonds9

About (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal

(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal (PubChem CID 11727786) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal.

Molecular Properties

Compound Name(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal
PubChem CID11727786
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal
SMILESC[C@@H](C=O)[C@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O3Si/c1-17(15-21)19(23-24(5,6)20(2,3)4)13-10-14-22-16-18-11-8-7-9-12-18/h7-13,15,17,19H,14,16H2,1-6H3/b13-10+/t17-,19-/m0/s1
InChIKeySIBAHBMURAZPAL-VHCSCNJLSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylmethoxyhex-4-enal
CID 10027466
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate
CID 16749503
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
CID 10955754
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal?
The IUPAC name of (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal (CID 11727786) is (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal.
What is the SMILES notation for (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal?
The canonical SMILES for (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal is C[C@@H](C=O)[C@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal?
The InChIKey is SIBAHBMURAZPAL-VHCSCNJLSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-17(15-21)19(23-24(5,6)20(2,3)4)13-10-14-22-16-18-11-8-7-9-12-18/h7-13,15,17,19H,14,16H2,1-6H3/b13-10+/t17-,19-/m0/s1.
What are the key properties of (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal?
(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal has a molecular weight of 348.56 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal is sourced from PubChem (CID 11727786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).