[(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate

C31H66O6Si2 — CID 11082518

IUPAC[(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@H](CCOC(=O)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@H](OC)C(C)O
InChIInChI=1S/C31H66O6Si2/c1-16-39(17-2,18-3)36-26(21-22-35-29(33)30(7,8)9)24(5)28(37-38(14,15)31(10,11)12)23(4)19-20-27(34-13)25(6)32/h23-28,32H,16-22H2,1-15H3/t23-,24-,25?,26-,27+,28-/m1/s1
InChIKeyNPFBZXXVGOYSCB-WDWAIWMASA-N
MW591.04 g/mol
LogP8.19
Rot. Bonds18

About [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate

[(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate (PubChem CID 11082518) has the molecular formula C31H66O6Si2 and a molecular weight of 591.04 g/mol. Its IUPAC name is [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate
PubChem CID11082518
Molecular FormulaC31H66O6Si2
Molecular Weight591.04 g/mol
Exact Mass590.44
IUPAC Name[(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@H](CCOC(=O)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@H](OC)C(C)O
InChIInChI=1S/C31H66O6Si2/c1-16-39(17-2,18-3)36-26(21-22-35-29(33)30(7,8)9)24(5)28(37-38(14,15)31(10,11)12)23(4)19-20-27(34-13)25(6)32/h23-28,32H,16-22H2,1-15H3/t23-,24-,25?,26-,27+,28-/m1/s1
InChIKeyNPFBZXXVGOYSCB-WDWAIWMASA-N
XLogP8.19
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate (CID 11082518) is [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)O[C@H](CCOC(=O)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@H](OC)C(C)O.
What is the InChIKey of [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate?
The InChIKey is NPFBZXXVGOYSCB-WDWAIWMASA-N. The full InChI is InChI=1S/C31H66O6Si2/c1-16-39(17-2,18-3)36-26(21-22-35-29(33)30(7,8)9)24(5)28(37-38(14,15)31(10,11)12)23(4)19-20-27(34-13)25(6)32/h23-28,32H,16-22H2,1-15H3/t23-,24-,25?,26-,27+,28-/m1/s1.
What are the key properties of [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate?
[(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate has a molecular weight of 591.04 g/mol, XLogP of 8.19, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-9-methoxy-4,6-dimethyl-3-triethylsilyloxyundecyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11082518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).