[(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate

C21H44O7Si — CID 101022370

IUPAC[(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H](O)[C@H](C)[C@](O)(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C21H44O7Si/c1-13(11-22)18(24)15(3)21(26,28-29(9,10)20(6,7)8)16(4)19(25)14(2)12-27-17(5)23/h13-16,18-19,22,24-26H,11-12H2,1-10H3/t13-,14+,15+,16-,18-,19+,21+/m0/s1
InChIKeyROFBLMLRBQCIAG-GHTOYWANSA-N
MW436.66 g/mol
LogP2.52
Rot. Bonds11

About [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate

[(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate (PubChem CID 101022370) has the molecular formula C21H44O7Si and a molecular weight of 436.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate
PubChem CID101022370
Molecular FormulaC21H44O7Si
Molecular Weight436.66 g/mol
Exact Mass436.29
IUPAC Name[(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H](O)[C@H](C)[C@](O)(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C21H44O7Si/c1-13(11-22)18(24)15(3)21(26,28-29(9,10)20(6,7)8)16(4)19(25)14(2)12-27-17(5)23/h13-16,18-19,22,24-26H,11-12H2,1-10H3/t13-,14+,15+,16-,18-,19+,21+/m0/s1
InChIKeyROFBLMLRBQCIAG-GHTOYWANSA-N
XLogP2.52
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.66
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate with MolForge

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Related Compounds

(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol
CID 91130793
ethyl (2R,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11278132
(2S,3R,4S,6S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylnonane-1,3-diol
CID 54768092
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
CID 139994433
[(2S)-2,3-dihydroxy-3-methylbutyl] acetate
CID 14970641
[2-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4,4-dimethyl-3-oxopentyl] acetate
CID 10544588
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2R,3R,4S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
CID 71513664
copper;2,3-dihydroxypropyl acetate
CID 175414462
ethanol;2-hydroxypropyl acetate
CID 88717262
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
CID 90954656
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate (CID 101022370) is [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate is CC(=O)OC[C@@H](C)[C@@H](O)[C@H](C)[C@](O)(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate?
The InChIKey is ROFBLMLRBQCIAG-GHTOYWANSA-N. The full InChI is InChI=1S/C21H44O7Si/c1-13(11-22)18(24)15(3)21(26,28-29(9,10)20(6,7)8)16(4)19(25)14(2)12-27-17(5)23/h13-16,18-19,22,24-26H,11-12H2,1-10H3/t13-,14+,15+,16-,18-,19+,21+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate?
[(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate has a molecular weight of 436.66 g/mol, XLogP of 2.52, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate is sourced from PubChem (CID 101022370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).