(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal

C26H42O4Si — CID 154707554

IUPAC(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
SMILESC=C[C@@H](OC)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)C=O)OCc1ccccc1
InChIInChI=1S/C26H42O4Si/c1-10-23(28-7)25(29-19-22-14-12-11-13-15-22)17-24(21(3)16-20(2)18-27)30-31(8,9)26(4,5)6/h10-16,18,21,23-25H,1,17,19H2,2-9H3/b20-16+/t21-,23+,24-,25+/m0/s1
InChIKeyQXKUREJGFYPSLI-MTOJLIGYSA-N
MW446.70 g/mol
LogP6.33
Rot. Bonds13

About (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal

(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal (PubChem CID 154707554) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal.

Molecular Properties

Compound Name(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
PubChem CID154707554
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Name(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
SMILESC=C[C@@H](OC)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)C=O)OCc1ccccc1
InChIInChI=1S/C26H42O4Si/c1-10-23(28-7)25(29-19-22-14-12-11-13-15-22)17-24(21(3)16-20(2)18-27)30-31(8,9)26(4,5)6/h10-16,18,21,23-25H,1,17,19H2,2-9H3/b20-16+/t21-,23+,24-,25+/m0/s1
InChIKeyQXKUREJGFYPSLI-MTOJLIGYSA-N
XLogP6.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
CID 123436052
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
(2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal
CID 10928395
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
CID 11755496

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal?
The IUPAC name of (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal (CID 154707554) is (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal.
What is the SMILES notation for (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal?
The canonical SMILES for (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal is C=C[C@@H](OC)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)C=O)OCc1ccccc1.
What is the InChIKey of (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal?
The InChIKey is QXKUREJGFYPSLI-MTOJLIGYSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-10-23(28-7)25(29-19-22-14-12-11-13-15-22)17-24(21(3)16-20(2)18-27)30-31(8,9)26(4,5)6/h10-16,18,21,23-25H,1,17,19H2,2-9H3/b20-16+/t21-,23+,24-,25+/m0/s1.
What are the key properties of (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal?
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal has a molecular weight of 446.70 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal is sourced from PubChem (CID 154707554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).