[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate

C24H50O5Si — CID 57129125

IUPAC[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](CC(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)COC(=O)C(C)(C)C)OC
InChIInChI=1S/C24H50O5Si/c1-17(2)14-19(26-10)21(29-30(12,13)24(7,8)9)20(27-11)15-18(3)16-28-22(25)23(4,5)6/h17-21H,14-16H2,1-13H3/t18-,19+,20+,21-/m1/s1
InChIKeyVPBLJLQPWQDVNK-IVAOSVALSA-N
MW446.75 g/mol
LogP6.07
Rot. Bonds12

About [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate

[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate (PubChem CID 57129125) has the molecular formula C24H50O5Si and a molecular weight of 446.75 g/mol. Its IUPAC name is [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
PubChem CID57129125
Molecular FormulaC24H50O5Si
Molecular Weight446.75 g/mol
Exact Mass446.34
IUPAC Name[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](CC(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)COC(=O)C(C)(C)C)OC
InChIInChI=1S/C24H50O5Si/c1-17(2)14-19(26-10)21(29-30(12,13)24(7,8)9)20(27-11)15-18(3)16-28-22(25)23(4,5)6/h17-21H,14-16H2,1-13H3/t18-,19+,20+,21-/m1/s1
InChIKeyVPBLJLQPWQDVNK-IVAOSVALSA-N
XLogP6.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 56.07
H-Bond Donors ≤ 50
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 [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate (CID 57129125) is [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate is CO[C@@H](CC(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)COC(=O)C(C)(C)C)OC.
What is the InChIKey of [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
The InChIKey is VPBLJLQPWQDVNK-IVAOSVALSA-N. The full InChI is InChI=1S/C24H50O5Si/c1-17(2)14-19(26-10)21(29-30(12,13)24(7,8)9)20(27-11)15-18(3)16-28-22(25)23(4,5)6/h17-21H,14-16H2,1-13H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate has a molecular weight of 446.75 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57129125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).