(E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal

C27H33NO2SSi — CID 11328743

IUPAC(E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal
SMILESC/C(=C\c1csc(C)n1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C27H33NO2SSi/c1-20(17-23-19-31-22(3)28-23)26(21(2)18-29)30-32(27(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-19,21,26H,1-6H3/b20-17+/t21-,26+/m0/s1
InChIKeyMDWBRENXANAOIN-QEQSFVKJSA-N
MW463.72 g/mol
LogP5.64
Rot. Bonds8

About (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal

(E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal (PubChem CID 11328743) has the molecular formula C27H33NO2SSi and a molecular weight of 463.72 g/mol. Its IUPAC name is (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal.

Molecular Properties

Compound Name(E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal
PubChem CID11328743
Molecular FormulaC27H33NO2SSi
Molecular Weight463.72 g/mol
Exact Mass463.20
IUPAC Name(E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal
SMILESC/C(=C\c1csc(C)n1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C27H33NO2SSi/c1-20(17-23-19-31-22(3)28-23)26(21(2)18-29)30-32(27(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-19,21,26H,1-6H3/b20-17+/t21-,26+/m0/s1
InChIKeyMDWBRENXANAOIN-QEQSFVKJSA-N
XLogP5.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 55.64
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'}

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Related Compounds

(E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 68953491
[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide
CID 22244431
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
CID 90979797
(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 6167478
tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane
CID 15321592
(2R)-5-[(2R,3S)-3-[(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
CID 135710922
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate
CID 89176142
(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid
CID 43343998
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 57270333
(2Z,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 6025407

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
The IUPAC name of (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal (CID 11328743) is (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal.
What is the SMILES notation for (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
The canonical SMILES for (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal is C/C(=C\c1csc(C)n1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C=O.
What is the InChIKey of (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
The InChIKey is MDWBRENXANAOIN-QEQSFVKJSA-N. The full InChI is InChI=1S/C27H33NO2SSi/c1-20(17-23-19-31-22(3)28-23)26(21(2)18-29)30-32(27(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-19,21,26H,1-6H3/b20-17+/t21-,26+/m0/s1.
What are the key properties of (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
(E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal has a molecular weight of 463.72 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal is sourced from PubChem (CID 11328743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).