methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate

C20H38O4Si — CID 11314713

IUPACmethyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)OC
InChIInChI=1S/C20H38O4Si/c1-11-14(2)18(24-25(9,10)20(5,6)7)16(4)17(21)13-12-15(3)19(22)23-8/h11-12,16-18,21H,13H2,1-10H3/b14-11+,15-12+/t16-,17-,18+/m0/s1
InChIKeyXBNUYTYVDUHMLO-ANQKNTQUSA-N
MW370.61 g/mol
LogP4.85
Rot. Bonds8

About methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate

methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate (PubChem CID 11314713) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate.

Molecular Properties

Compound Namemethyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
PubChem CID11314713
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Namemethyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)OC
InChIInChI=1S/C20H38O4Si/c1-11-14(2)18(24-25(9,10)20(5,6)7)16(4)17(21)13-12-15(3)19(22)23-8/h11-12,16-18,21H,13H2,1-10H3/b14-11+,15-12+/t16-,17-,18+/m0/s1
InChIKeyXBNUYTYVDUHMLO-ANQKNTQUSA-N
XLogP4.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(5R,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-ol
CID 140765683
methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
CID 102142959
(2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid
CID 164992495
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 11379901
(2E,4R,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylocta-2,6-dien-1-ol
CID 11500377
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11128611
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
(2E,4E,6E,8E,10Z,12R,13R,14E)-13-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenamide
CID 25034370
(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
CID 102342235
methyl 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179
(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
CID 102009682
(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid
CID 54671878

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate?
The IUPAC name of methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate (CID 11314713) is methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate.
What is the SMILES notation for methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate?
The canonical SMILES for methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate?
The InChIKey is XBNUYTYVDUHMLO-ANQKNTQUSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-11-14(2)18(24-25(9,10)20(5,6)7)16(4)17(21)13-12-15(3)19(22)23-8/h11-12,16-18,21H,13H2,1-10H3/b14-11+,15-12+/t16-,17-,18+/m0/s1.
What are the key properties of methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate?
methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate has a molecular weight of 370.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate is sourced from PubChem (CID 11314713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).