methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate

C21H36O6Si — CID 15449425

IUPACmethyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)[C@@H](C)[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O6Si/c1-15(18(22)19(23)20(24)25-5)17(27-28(6,7)21(2,3)4)14-26-13-16-11-9-8-10-12-16/h8-12,15,17-19,22-23H,13-14H2,1-7H3/t15-,17-,18+,19-/m0/s1
InChIKeyYTBLCJFMEYPDPH-KANFNMMFSA-N
MW412.60 g/mol
LogP3.12
Rot. Bonds10

About methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate

methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate (PubChem CID 15449425) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
PubChem CID15449425
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Namemethyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)[C@@H](C)[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O6Si/c1-15(18(22)19(23)20(24)25-5)17(27-28(6,7)21(2,3)4)14-26-13-16-11-9-8-10-12-16/h8-12,15,17-19,22-23H,13-14H2,1-7H3/t15-,17-,18+,19-/m0/s1
InChIKeyYTBLCJFMEYPDPH-KANFNMMFSA-N
XLogP3.12
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate with MolForge

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Related Compounds

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
CID 100972027
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)butanoate
CID 131734747
(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
CID 174039793
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
CID 102465386
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
CID 11755496
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
methyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 10248295
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate?
The IUPAC name of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate (CID 15449425) is methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate.
What is the SMILES notation for methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate?
The canonical SMILES for methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate is COC(=O)[C@@H](O)[C@H](O)[C@@H](C)[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate?
The InChIKey is YTBLCJFMEYPDPH-KANFNMMFSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-15(18(22)19(23)20(24)25-5)17(27-28(6,7)21(2,3)4)14-26-13-16-11-9-8-10-12-16/h8-12,15,17-19,22-23H,13-14H2,1-7H3/t15-,17-,18+,19-/m0/s1.
What are the key properties of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate?
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate has a molecular weight of 412.60 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate is sourced from PubChem (CID 15449425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).