methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate

C20H35IO3Si — CID 59202261

IUPACmethyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate
SMILESCOC(=O)C(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I
InChIInChI=1S/C20H35IO3Si/c1-15(12-13-21)14-17(3)18(11-10-16(2)19(22)23-7)24-25(8,9)20(4,5)6/h10,12-14,17-18H,11H2,1-9H3/b13-12-,15-14+,16-10?/t17-,18-/m0/s1
InChIKeyFGDHADVKIKOLFN-INPJKGJRSA-N
MW478.49 g/mol
LogP6.42
Rot. Bonds8

About methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate

methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate (PubChem CID 59202261) has the molecular formula C20H35IO3Si and a molecular weight of 478.49 g/mol. Its IUPAC name is methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate.

Molecular Properties

Compound Namemethyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate
PubChem CID59202261
Molecular FormulaC20H35IO3Si
Molecular Weight478.49 g/mol
Exact Mass478.14
IUPAC Namemethyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate
SMILESCOC(=O)C(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I
InChIInChI=1S/C20H35IO3Si/c1-15(12-13-21)14-17(3)18(11-10-16(2)19(22)23-7)24-25(8,9)20(4,5)6/h10,12-14,17-18H,11H2,1-9H3/b13-12-,15-14+,16-10?/t17-,18-/m0/s1
InChIKeyFGDHADVKIKOLFN-INPJKGJRSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate?
The IUPAC name of methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate (CID 59202261) is methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate.
What is the SMILES notation for methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate?
The canonical SMILES for methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate is COC(=O)C(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I.
What is the InChIKey of methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate?
The InChIKey is FGDHADVKIKOLFN-INPJKGJRSA-N. The full InChI is InChI=1S/C20H35IO3Si/c1-15(12-13-21)14-17(3)18(11-10-16(2)19(22)23-7)24-25(8,9)20(4,5)6/h10,12-14,17-18H,11H2,1-9H3/b13-12-,15-14+,16-10?/t17-,18-/m0/s1.
What are the key properties of methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate?
methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate has a molecular weight of 478.49 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate is sourced from PubChem (CID 59202261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).