benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate

C37H72O6Si3 — CID 135027516

IUPACbenzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OCc1ccccc1)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C37H72O6Si3/c1-17-46(18-2,19-3)43-33(37(11,39-12)26-23-27-41-44(13,14)35(5,6)7)28-32(42-45(15,16)36(8,9)10)30(4)34(38)40-29-31-24-21-20-22-25-31/h20-22,24-25,30,32-33H,17-19,23,26-29H2,1-16H3/t30-,32+,33-,37-/m1/s1
InChIKeyUUAOMUKNGRKARG-LPTKUCIESA-N
MW697.24 g/mol
LogP10.74
Rot. Bonds20

About benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate

benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate (PubChem CID 135027516) has the molecular formula C37H72O6Si3 and a molecular weight of 697.24 g/mol. Its IUPAC name is benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate.

Molecular Properties

Compound Namebenzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate
PubChem CID135027516
Molecular FormulaC37H72O6Si3
Molecular Weight697.24 g/mol
Exact Mass696.46
IUPAC Namebenzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OCc1ccccc1)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C37H72O6Si3/c1-17-46(18-2,19-3)43-33(37(11,39-12)26-23-27-41-44(13,14)35(5,6)7)28-32(42-45(15,16)36(8,9)10)30(4)34(38)40-29-31-24-21-20-22-25-31/h20-22,24-25,30,32-33H,17-19,23,26-29H2,1-16H3/t30-,32+,33-,37-/m1/s1
InChIKeyUUAOMUKNGRKARG-LPTKUCIESA-N
XLogP10.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.24
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate with MolForge

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Related Compounds

Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(2S,3S,5R)-5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CID 10479487
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888857
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888889
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888890
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888891
methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate
CID 10940654
methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
CID 11787712
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134837500
(3S,4S)-3-Hexyl-4-[(2R)-2-(phenylmethoxy)tridecyl]-2-oxetanone
CID 10026514

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
The IUPAC name of benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate (CID 135027516) is benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate.
What is the SMILES notation for benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
The canonical SMILES for benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate is CC[Si](CC)(CC)O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OCc1ccccc1)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
The InChIKey is UUAOMUKNGRKARG-LPTKUCIESA-N. The full InChI is InChI=1S/C37H72O6Si3/c1-17-46(18-2,19-3)43-33(37(11,39-12)26-23-27-41-44(13,14)35(5,6)7)28-32(42-45(15,16)36(8,9)10)30(4)34(38)40-29-31-24-21-20-22-25-31/h20-22,24-25,30,32-33H,17-19,23,26-29H2,1-16H3/t30-,32+,33-,37-/m1/s1.
What are the key properties of benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate has a molecular weight of 697.24 g/mol, XLogP of 10.74, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate is sourced from PubChem (CID 135027516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).