[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate

C24H48O6Si — CID 10766407

IUPAC[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O6Si/c1-17(16-25)20(28-10)15-21(30-31(11,12)24(6,7)8)18(2)19(27-9)13-14-29-22(26)23(3,4)5/h16-21H,13-15H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyQNUHGKAULSBFKI-WRTQPQOASA-N
MW460.73 g/mol
LogP5.25
Rot. Bonds13

About [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate

[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate (PubChem CID 10766407) has the molecular formula C24H48O6Si and a molecular weight of 460.73 g/mol. Its IUPAC name is [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate
PubChem CID10766407
Molecular FormulaC24H48O6Si
Molecular Weight460.73 g/mol
Exact Mass460.32
IUPAC Name[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O6Si/c1-17(16-25)20(28-10)15-21(30-31(11,12)24(6,7)8)18(2)19(27-9)13-14-29-22(26)23(3,4)5/h16-21H,13-15H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyQNUHGKAULSBFKI-WRTQPQOASA-N
XLogP5.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.73
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate
CID 11125198
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
CID 11438668
methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate
CID 90114889
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate
CID 11417434
methyl (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-3-phenylpentanoate
CID 11046348
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylbutanamide
CID 141326729
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
CID 16753972
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate (CID 10766407) is [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate is CO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate?
The InChIKey is QNUHGKAULSBFKI-WRTQPQOASA-N. The full InChI is InChI=1S/C24H48O6Si/c1-17(16-25)20(28-10)15-21(30-31(11,12)24(6,7)8)18(2)19(27-9)13-14-29-22(26)23(3,4)5/h16-21H,13-15H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1.
What are the key properties of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate?
[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate has a molecular weight of 460.73 g/mol, XLogP of 5.25, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10766407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).