(4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one

C23H50O4Si2 — CID 10961296

IUPAC(4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC)O[Si](C)(C)C
InChIInChI=1S/C23H50O4Si2/c1-14-19(24)16(3)21(25)18(5)22(27-29(12,13)23(6,7)8)17(4)20(15-2)26-28(9,10)11/h16-18,20-22,25H,14-15H2,1-13H3/t16-,17-,18+,20+,21+,22-/m0/s1
InChIKeyLZODGCNZIHSJEK-WJCRVXTFSA-N
MW446.82 g/mol
LogP6.26
Rot. Bonds12

About (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one

(4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one (PubChem CID 10961296) has the molecular formula C23H50O4Si2 and a molecular weight of 446.82 g/mol. Its IUPAC name is (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one.

Molecular Properties

Compound Name(4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one
PubChem CID10961296
Molecular FormulaC23H50O4Si2
Molecular Weight446.82 g/mol
Exact Mass446.32
IUPAC Name(4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC)O[Si](C)(C)C
InChIInChI=1S/C23H50O4Si2/c1-14-19(24)16(3)21(25)18(5)22(27-29(12,13)23(6,7)8)17(4)20(15-2)26-28(9,10)11/h16-18,20-22,25H,14-15H2,1-13H3/t16-,17-,18+,20+,21+,22-/m0/s1
InChIKeyLZODGCNZIHSJEK-WJCRVXTFSA-N
XLogP6.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one?
The IUPAC name of (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one (CID 10961296) is (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one.
What is the SMILES notation for (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one?
The canonical SMILES for (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one is CCC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC)O[Si](C)(C)C.
What is the InChIKey of (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one?
The InChIKey is LZODGCNZIHSJEK-WJCRVXTFSA-N. The full InChI is InChI=1S/C23H50O4Si2/c1-14-19(24)16(3)21(25)18(5)22(27-29(12,13)23(6,7)8)17(4)20(15-2)26-28(9,10)11/h16-18,20-22,25H,14-15H2,1-13H3/t16-,17-,18+,20+,21+,22-/m0/s1.
What are the key properties of (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one?
(4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one has a molecular weight of 446.82 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethyl-9-trimethylsilyloxyundecan-3-one is sourced from PubChem (CID 10961296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).