methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate

C22H44O5Si — CID 59550913

IUPACmethyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate
SMILESCOC(=O)CCC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCO
InChIInChI=1S/C22H44O5Si/c1-16(12-11-15-23)19(27-28(9,10)21(3,4)5)17(2)20(25)22(6,7)14-13-18(24)26-8/h16-17,19,23H,11-15H2,1-10H3/t16-,17+,19-/m0/s1
InChIKeyHQTITRVZIPXQSY-SCTDSRPQSA-N
MW416.68 g/mol
LogP4.97
Rot. Bonds12

About methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate

methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate (PubChem CID 59550913) has the molecular formula C22H44O5Si and a molecular weight of 416.68 g/mol. Its IUPAC name is methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate.

Molecular Properties

Compound Namemethyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate
PubChem CID59550913
Molecular FormulaC22H44O5Si
Molecular Weight416.68 g/mol
Exact Mass416.30
IUPAC Namemethyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate
SMILESCOC(=O)CCC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCO
InChIInChI=1S/C22H44O5Si/c1-16(12-11-15-23)19(27-28(9,10)21(3,4)5)17(2)20(25)22(6,7)14-13-18(24)26-8/h16-17,19,23H,11-15H2,1-10H3/t16-,17+,19-/m0/s1
InChIKeyHQTITRVZIPXQSY-SCTDSRPQSA-N
XLogP4.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate with MolForge

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Launch Full Analysis

Related Compounds

(3s)-3-(Tert-butyl-dimethyl-silanyloxy)-4,4-dimethyl-5-oxo-heptanoic acid
CID 9966179
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-ynoate
CID 60010210
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxoheptanoic acid
CID 11460855
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethyloctanoic acid
CID 24767664
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052
(2S,3S,5R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,8,8-tetramethylnonanoic acid
CID 44131793
Methyl (2rs,3rs,5s)-5-[t-butyl(dimethyl)-silyloxy]-2-hexyl-3-hydroxydecanoate
CID 129750031
Methyl (2rs,3rs,5s)-5-{[t-butyl(dimethyl)-silyl]oxy}-2-hexyl-3-hydroxyhexadecanoate
CID 129758874
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate
CID 134929617

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate?
The IUPAC name of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate (CID 59550913) is methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate.
What is the SMILES notation for methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate?
The canonical SMILES for methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate is COC(=O)CCC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCO.
What is the InChIKey of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate?
The InChIKey is HQTITRVZIPXQSY-SCTDSRPQSA-N. The full InChI is InChI=1S/C22H44O5Si/c1-16(12-11-15-23)19(27-28(9,10)21(3,4)5)17(2)20(25)22(6,7)14-13-18(24)26-8/h16-17,19,23H,11-15H2,1-10H3/t16-,17+,19-/m0/s1.
What are the key properties of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate?
methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate has a molecular weight of 416.68 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate is sourced from PubChem (CID 59550913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).