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

C20H35IO3Si — CID 59202262

IUPACethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate
SMILESCCOC(=O)/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I
InChIInChI=1S/C20H35IO3Si/c1-9-23-19(22)12-10-11-18(17(3)15-16(2)13-14-21)24-25(7,8)20(4,5)6/h10,12-15,17-18H,9,11H2,1-8H3/b12-10-,14-13-,16-15+/t17-,18-/m0/s1
InChIKeySLKIYUJMMOQBGL-VMKAQJQCSA-N
MW478.49 g/mol
LogP6.42
Rot. Bonds9

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

ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate (PubChem CID 59202262) has the molecular formula C20H35IO3Si and a molecular weight of 478.49 g/mol. Its IUPAC name is ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate.

Molecular Properties

Compound Nameethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate
PubChem CID59202262
Molecular FormulaC20H35IO3Si
Molecular Weight478.49 g/mol
Exact Mass478.14
IUPAC Nameethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate
SMILESCCOC(=O)/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I
InChIInChI=1S/C20H35IO3Si/c1-9-23-19(22)12-10-11-18(17(3)15-16(2)13-14-21)24-25(7,8)20(4,5)6/h10,12-15,17-18H,9,11H2,1-8H3/b12-10-,14-13-,16-15+/t17-,18-/m0/s1
InChIKeySLKIYUJMMOQBGL-VMKAQJQCSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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 ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate?
The IUPAC name of ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate (CID 59202262) is ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate.
What is the SMILES notation for ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate?
The canonical SMILES for ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate is CCOC(=O)/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I.
What is the InChIKey of ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate?
The InChIKey is SLKIYUJMMOQBGL-VMKAQJQCSA-N. The full InChI is InChI=1S/C20H35IO3Si/c1-9-23-19(22)12-10-11-18(17(3)15-16(2)13-14-21)24-25(7,8)20(4,5)6/h10,12-15,17-18H,9,11H2,1-8H3/b12-10-,14-13-,16-15+/t17-,18-/m0/s1.
What are the key properties of ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate?
ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate has a molecular weight of 478.49 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-6,8-dimethyldeca-2,7,9-trienoate is sourced from PubChem (CID 59202262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).