[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate

C19H40O4Si — CID 134931595

IUPAC[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C19H40O4Si/c1-11-15(20)12-16(23-24(9,10)19(6,7)8)14(2)13-22-17(21)18(3,4)5/h14-16,20H,11-13H2,1-10H3/t14-,15+,16-/m0/s1
InChIKeyVQJXJUGLNAGQHA-XHSDSOJGSA-N
MW360.61 g/mol
LogP4.76
Rot. Bonds8

About [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate

[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate (PubChem CID 134931595) has the molecular formula C19H40O4Si and a molecular weight of 360.61 g/mol. Its IUPAC name is [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate
PubChem CID134931595
Molecular FormulaC19H40O4Si
Molecular Weight360.61 g/mol
Exact Mass360.27
IUPAC Name[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C19H40O4Si/c1-11-15(20)12-16(23-24(9,10)19(6,7)8)14(2)13-22-17(21)18(3,4)5/h14-16,20H,11-13H2,1-10H3/t14-,15+,16-/m0/s1
InChIKeyVQJXJUGLNAGQHA-XHSDSOJGSA-N
XLogP4.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnonan-3-yl] acetate
CID 58876335
Ujlpulypemhtdp-mgpqqgthsa-
CID 23245524
[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,4-dimethylhexyl] 2,2-dimethylpropanoate
CID 14061493
[(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate
CID 134992794
[(3S)-5-hydroxy-2-methyl-3-triethylsilyloxypentyl] 2,2-dimethylpropanoate
CID 162397929
[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate
CID 11100826
(2R,4S,5S,6S,8R)-2,8-Dimethyl-4,6-dimethoxy-5-t-butyldimethylsilyloxy-9-pivaloyloxynonanol
CID 11826692
(2R,4S,5R,6S,8R)-1-Pivaloyloxy-2,8-dimethyl-4,6-dimethoxy-5-hydroxyl-9-t-butyldimethylsilyloxynonane
CID 22855816
[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
CID 57129125
[3,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-2,4,6,8-tetramethyldecyl] propanoate
CID 58822510
[3,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-2,4,6,8-tetramethyldecyl] propanoate
CID 58822515
[(2R,3R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916222

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate (CID 134931595) is [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate is CC[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
The InChIKey is VQJXJUGLNAGQHA-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H40O4Si/c1-11-15(20)12-16(23-24(9,10)19(6,7)8)14(2)13-22-17(21)18(3,4)5/h14-16,20H,11-13H2,1-10H3/t14-,15+,16-/m0/s1.
What are the key properties of [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate has a molecular weight of 360.61 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134931595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).