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

C24H49IO5Si — CID 10626906

IUPAC[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H49IO5Si/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/h17-21H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyLUMZSJCMBIFKGX-WRTQPQOASA-N
MW572.64 g/mol
LogP6.48
Rot. Bonds13

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

[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate (PubChem CID 10626906) has the molecular formula C24H49IO5Si and a molecular weight of 572.64 g/mol. Its IUPAC name is [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate
PubChem CID10626906
Molecular FormulaC24H49IO5Si
Molecular Weight572.64 g/mol
Exact Mass572.24
IUPAC Name[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H49IO5Si/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/h17-21H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyLUMZSJCMBIFKGX-WRTQPQOASA-N
XLogP6.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate
CID 134931595
[5,9-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
CID 14608677
(2R,4S,5R,6S,8R)-1-Pivaloyloxy-2,8-dimethyl-4,6-dimethoxy-5,9-bis-t-butyldimethylsilyloxynonane
CID 21638266
[(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
[(3R,4R,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnonan-3-yl] acetate
CID 89353450
[7-Acetyloxy-5-[hydroxy(dimethyl)silyl]oxy-2,8-dimethylnonan-3-yl] acetate
CID 140844082
[(2R,3R,4S,5S,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate
CID 155619146
[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate
CID 155619158
[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate
CID 155619160
[(3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradecan-6-yl] propanoate
CID 157787437

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate (CID 10626906) is [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 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)CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
The InChIKey is LUMZSJCMBIFKGX-WRTQPQOASA-N. The full InChI is InChI=1S/C24H49IO5Si/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/h17-21H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1.
What are the key properties of [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate has a molecular weight of 572.64 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10626906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).