[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate

C24H44O4Si — CID 90689462

IUPAC[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
SMILESC=CCCCCC(=O)OCC(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
InChIInChI=1S/C24H44O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3/t20-,21+,23+/m1/s1
InChIKeyYPWAIESQXHKHQU-GIWBLDEGSA-N
MW424.70 g/mol
LogP6.45
Rot. Bonds14

About [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate

[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate (PubChem CID 90689462) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate.

Molecular Properties

Compound Name[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
PubChem CID90689462
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
SMILESC=CCCCCC(=O)OCC(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
InChIInChI=1S/C24H44O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3/t20-,21+,23+/m1/s1
InChIKeyYPWAIESQXHKHQU-GIWBLDEGSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate?
The IUPAC name of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate (CID 90689462) is [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate.
What is the SMILES notation for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate?
The canonical SMILES for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate is C=CCCCCC(=O)OCC(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.
What is the InChIKey of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate?
The InChIKey is YPWAIESQXHKHQU-GIWBLDEGSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3/t20-,21+,23+/m1/s1.
What are the key properties of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate?
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate has a molecular weight of 424.70 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate is sourced from PubChem (CID 90689462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).