(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal

C27H54O4Si2 — CID 57386727

IUPAC(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal
SMILESC=C[C@@H](C/C(C)=C/[C@@H](OC)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O4Si2/c1-16-23(30-32(12,13)26(5,6)7)17-20(2)18-24(29-11)22(4)25(21(3)19-28)31-33(14,15)27(8,9)10/h16,18-19,21-25H,1,17H2,2-15H3/b20-18+/t21-,22-,23+,24-,25-/m1/s1
InChIKeyAIBYNMQTJNFDTE-FYSJQWPNSA-N
MW498.90 g/mol
LogP7.78
Rot. Bonds13

About (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal

(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal (PubChem CID 57386727) has the molecular formula C27H54O4Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal.

Molecular Properties

Compound Name(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal
PubChem CID57386727
Molecular FormulaC27H54O4Si2
Molecular Weight498.90 g/mol
Exact Mass498.36
IUPAC Name(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal
SMILESC=C[C@@H](C/C(C)=C/[C@@H](OC)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O4Si2/c1-16-23(30-32(12,13)26(5,6)7)17-20(2)18-24(29-11)22(4)25(21(3)19-28)31-33(14,15)27(8,9)10/h16,18-19,21-25H,1,17H2,2-15H3/b20-18+/t21-,22-,23+,24-,25-/m1/s1
InChIKeyAIBYNMQTJNFDTE-FYSJQWPNSA-N
XLogP7.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 57.78
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal?
The IUPAC name of (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal (CID 57386727) is (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal.
What is the SMILES notation for (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal?
The canonical SMILES for (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal is C=C[C@@H](C/C(C)=C/[C@@H](OC)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal?
The InChIKey is AIBYNMQTJNFDTE-FYSJQWPNSA-N. The full InChI is InChI=1S/C27H54O4Si2/c1-16-23(30-32(12,13)26(5,6)7)17-20(2)18-24(29-11)22(4)25(21(3)19-28)31-33(14,15)27(8,9)10/h16,18-19,21-25H,1,17H2,2-15H3/b20-18+/t21-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal?
(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal has a molecular weight of 498.90 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal is sourced from PubChem (CID 57386727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).