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

C20H35IO4Si — CID 90946192

IUPACmethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate
SMILESCOC(=O)C(=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C(C)C=CI)OC
InChIInChI=1S/C20H35IO4Si/c1-15(12-13-21)14-16(2)17(25-26(8,9)20(3,4)5)10-11-18(23-6)19(22)24-7/h11-14,16-17H,10H2,1-9H3/t16-,17-/m0/s1
InChIKeyBHLKVWUBOANZKJ-IRXDYDNUSA-N
MW494.49 g/mol
LogP6.00
Rot. Bonds9

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

methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate (PubChem CID 90946192) has the molecular formula C20H35IO4Si and a molecular weight of 494.49 g/mol. Its IUPAC name is methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate.

Molecular Properties

Compound Namemethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate
PubChem CID90946192
Molecular FormulaC20H35IO4Si
Molecular Weight494.49 g/mol
Exact Mass494.13
IUPAC Namemethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate
SMILESCOC(=O)C(=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C(C)C=CI)OC
InChIInChI=1S/C20H35IO4Si/c1-15(12-13-21)14-16(2)17(25-26(8,9)20(3,4)5)10-11-18(23-6)19(22)24-7/h11-14,16-17H,10H2,1-9H3/t16-,17-/m0/s1
InChIKeyBHLKVWUBOANZKJ-IRXDYDNUSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate?
The IUPAC name of methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate (CID 90946192) is methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate.
What is the SMILES notation for methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate?
The canonical SMILES for methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate is COC(=O)C(=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C(C)C=CI)OC.
What is the InChIKey of methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate?
The InChIKey is BHLKVWUBOANZKJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H35IO4Si/c1-15(12-13-21)14-16(2)17(25-26(8,9)20(3,4)5)10-11-18(23-6)19(22)24-7/h11-14,16-17H,10H2,1-9H3/t16-,17-/m0/s1.
What are the key properties of methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate?
methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate has a molecular weight of 494.49 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate is sourced from PubChem (CID 90946192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).