(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal

C17H32O4Si — CID 11809622

IUPAC(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal
SMILESCO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/C=O)OC[C@@H]1C
InChIInChI=1S/C17H32O4Si/c1-12(9-10-18)15-16(14(19-6)13(2)11-20-15)21-22(7,8)17(3,4)5/h9-10,13-16H,11H2,1-8H3/b12-9+/t13-,14-,15-,16+/m0/s1
InChIKeyNVELWYUFTPDHBU-YOMBRXGLSA-N
MW328.53 g/mol
LogP3.57
Rot. Bonds5

About (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal

(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal (PubChem CID 11809622) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal.

Molecular Properties

Compound Name(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal
PubChem CID11809622
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal
SMILESCO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/C=O)OC[C@@H]1C
InChIInChI=1S/C17H32O4Si/c1-12(9-10-18)15-16(14(19-6)13(2)11-20-15)21-22(7,8)17(3,4)5/h9-10,13-16H,11H2,1-8H3/b12-9+/t13-,14-,15-,16+/m0/s1
InChIKeyNVELWYUFTPDHBU-YOMBRXGLSA-N
XLogP3.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.57
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal?
The IUPAC name of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal (CID 11809622) is (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal.
What is the SMILES notation for (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal?
The canonical SMILES for (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal is CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/C=O)OC[C@@H]1C.
What is the InChIKey of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal?
The InChIKey is NVELWYUFTPDHBU-YOMBRXGLSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-12(9-10-18)15-16(14(19-6)13(2)11-20-15)21-22(7,8)17(3,4)5/h9-10,13-16H,11H2,1-8H3/b12-9+/t13-,14-,15-,16+/m0/s1.
What are the key properties of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal?
(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal has a molecular weight of 328.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal is sourced from PubChem (CID 11809622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).