methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate

C18H34O5Si — CID 10666133

IUPACmethyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)[C@](O)(CO)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)OC
InChIInChI=1S/C18H34O5Si/c1-13(2)18(21,12-19)11-15(14(3)10-16(20)22-7)23-24(8,9)17(4,5)6/h10,15,19,21H,1,11-12H2,2-9H3/b14-10+/t15-,18+/m0/s1
InChIKeyOKRFJODGQGQBRU-MHZPLBOYSA-N
MW358.55 g/mol
LogP3.19
Rot. Bonds8

About methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate

methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate (PubChem CID 10666133) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate
PubChem CID10666133
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Namemethyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)[C@](O)(CO)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)OC
InChIInChI=1S/C18H34O5Si/c1-13(2)18(21,12-19)11-15(14(3)10-16(20)22-7)23-24(8,9)17(4,5)6/h10,15,19,21H,1,11-12H2,2-9H3/b14-10+/t15-,18+/m0/s1
InChIKeyOKRFJODGQGQBRU-MHZPLBOYSA-N
XLogP3.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate (CID 10666133) is methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate is C=C(C)[C@](O)(CO)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate?
The InChIKey is OKRFJODGQGQBRU-MHZPLBOYSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-13(2)18(21,12-19)11-15(14(3)10-16(20)22-7)23-24(8,9)17(4,5)6/h10,15,19,21H,1,11-12H2,2-9H3/b14-10+/t15-,18+/m0/s1.
What are the key properties of methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate?
methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate has a molecular weight of 358.55 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate is sourced from PubChem (CID 10666133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).