methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate

C22H44O5Si — CID 134929617

IUPACmethyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C(=O)CC[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-15(14-27-28(9,10)22(5,6)7)11-12-19(23)16(2)13-17(3)20(24)18(4)21(25)26-8/h15-18,20,24H,11-14H2,1-10H3/t15-,16-,17-,18+,20-/m0/s1
InChIKeyLQDOVUJVCYORDV-CBNQQXHVSA-N
MW416.68 g/mol
LogP4.83
Rot. Bonds12

About methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate

methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate (PubChem CID 134929617) has the molecular formula C22H44O5Si and a molecular weight of 416.68 g/mol. Its IUPAC name is methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate
PubChem CID134929617
Molecular FormulaC22H44O5Si
Molecular Weight416.68 g/mol
Exact Mass416.30
IUPAC Namemethyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C(=O)CC[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-15(14-27-28(9,10)22(5,6)7)11-12-19(23)16(2)13-17(3)20(24)18(4)21(25)26-8/h15-18,20,24H,11-14H2,1-10H3/t15-,16-,17-,18+,20-/m0/s1
InChIKeyLQDOVUJVCYORDV-CBNQQXHVSA-N
XLogP4.83
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 ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10408709
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CID 9980136
(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
CID 154702645
(2S)-2-[(2S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 11688270
14-Ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 4629152
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
CID 154702646
(3R,4S,6R,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 9885834
(6R,7S,8R)-6-hydroxy-7,9-dimethyl-8-triethylsilyloxydecane-2,4-dione
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ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate?
The IUPAC name of methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate (CID 134929617) is methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate.
What is the SMILES notation for methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate?
The canonical SMILES for methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate is COC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C(=O)CC[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate?
The InChIKey is LQDOVUJVCYORDV-CBNQQXHVSA-N. The full InChI is InChI=1S/C22H44O5Si/c1-15(14-27-28(9,10)22(5,6)7)11-12-19(23)16(2)13-17(3)20(24)18(4)21(25)26-8/h15-18,20,24H,11-14H2,1-10H3/t15-,16-,17-,18+,20-/m0/s1.
What are the key properties of methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate?
methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate has a molecular weight of 416.68 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate is sourced from PubChem (CID 134929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).