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

C24H48O5Si — CID 91551569

IUPACtert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate
SMILESC[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H48O5Si/c1-16(15-25)20(29-30(12,13)23(7,8)9)18(3)21(27)24(10,11)17(2)14-19(26)28-22(4,5)6/h16-18,20,25H,14-15H2,1-13H3/t16-,17-,18+,20-/m0/s1
InChIKeyIIJPDOWWRVYPPW-GNBUJSLZSA-N
MW444.73 g/mol
LogP5.60
Rot. Bonds10

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

tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate (PubChem CID 91551569) has the molecular formula C24H48O5Si and a molecular weight of 444.73 g/mol. Its IUPAC name is tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate
PubChem CID91551569
Molecular FormulaC24H48O5Si
Molecular Weight444.73 g/mol
Exact Mass444.33
IUPAC Nametert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate
SMILESC[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H48O5Si/c1-16(15-25)20(29-30(12,13)23(7,8)9)18(3)21(27)24(10,11)17(2)14-19(26)28-22(4,5)6/h16-18,20,25H,14-15H2,1-13H3/t16-,17-,18+,20-/m0/s1
InChIKeyIIJPDOWWRVYPPW-GNBUJSLZSA-N
XLogP5.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate?
The IUPAC name of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate (CID 91551569) is tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate.
What is the SMILES notation for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate?
The canonical SMILES for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate is C[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate?
The InChIKey is IIJPDOWWRVYPPW-GNBUJSLZSA-N. The full InChI is InChI=1S/C24H48O5Si/c1-16(15-25)20(29-30(12,13)23(7,8)9)18(3)21(27)24(10,11)17(2)14-19(26)28-22(4,5)6/h16-18,20,25H,14-15H2,1-13H3/t16-,17-,18+,20-/m0/s1.
What are the key properties of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate?
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate has a molecular weight of 444.73 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate is sourced from PubChem (CID 91551569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).