dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate

C21H42O5Si — CID 11235051

IUPACdimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate
SMILESCC[C@H](C)C[C@@H](CC(C(=O)OC)C(=O)OC)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si/c1-11-15(3)13-16(14-17(19(22)24-7)20(23)25-8)18(12-2)26-27(9,10)21(4,5)6/h15-18H,11-14H2,1-10H3/t15-,16-,18+/m0/s1
InChIKeyNUNJJKNPOYXIRC-XYJFISCASA-N
MW402.65 g/mol
LogP5.19
Rot. Bonds11

About dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate

dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate (PubChem CID 11235051) has the molecular formula C21H42O5Si and a molecular weight of 402.65 g/mol. Its IUPAC name is dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate
PubChem CID11235051
Molecular FormulaC21H42O5Si
Molecular Weight402.65 g/mol
Exact Mass402.28
IUPAC Namedimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate
SMILESCC[C@H](C)C[C@@H](CC(C(=O)OC)C(=O)OC)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si/c1-11-15(3)13-16(14-17(19(22)24-7)20(23)25-8)18(12-2)26-27(9,10)21(4,5)6/h15-18H,11-14H2,1-10H3/t15-,16-,18+/m0/s1
InChIKeyNUNJJKNPOYXIRC-XYJFISCASA-N
XLogP5.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate with MolForge

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Related Compounds

[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate
CID 11417434
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]propanedioate
CID 11573263
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one
CID 11494160
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11128611
methyl (2R,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10879449
[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
CID 16753972
methyl (3R,4S)-3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoropentanoate
CID 59806230

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate (CID 11235051) is dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate is CC[C@H](C)C[C@@H](CC(C(=O)OC)C(=O)OC)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate?
The InChIKey is NUNJJKNPOYXIRC-XYJFISCASA-N. The full InChI is InChI=1S/C21H42O5Si/c1-11-15(3)13-16(14-17(19(22)24-7)20(23)25-8)18(12-2)26-27(9,10)21(4,5)6/h15-18H,11-14H2,1-10H3/t15-,16-,18+/m0/s1.
What are the key properties of dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate?
dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate has a molecular weight of 402.65 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate is sourced from PubChem (CID 11235051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).