[(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate

C24H50O6Si — CID 11826692

IUPAC[(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](C[C@@H](C)CO)[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/C24H50O6Si/c1-17(15-25)13-19(27-9)21(30-31(11,12)24(6,7)8)20(28-10)14-18(2)16-29-22(26)23(3,4)5/h17-21,25H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyKRKBCMCSYMKZMY-MJCUULBUSA-N
MW462.74 g/mol
LogP5.04
Rot. Bonds13

About [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate

[(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate (PubChem CID 11826692) has the molecular formula C24H50O6Si and a molecular weight of 462.74 g/mol. Its IUPAC name is [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
PubChem CID11826692
Molecular FormulaC24H50O6Si
Molecular Weight462.74 g/mol
Exact Mass462.34
IUPAC Name[(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](C[C@@H](C)CO)[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/C24H50O6Si/c1-17(15-25)13-19(27-9)21(30-31(11,12)24(6,7)8)20(28-10)14-18(2)16-29-22(26)23(3,4)5/h17-21,25H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyKRKBCMCSYMKZMY-MJCUULBUSA-N
XLogP5.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate (CID 11826692) is [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate is CO[C@@H](C[C@@H](C)CO)[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,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
The InChIKey is KRKBCMCSYMKZMY-MJCUULBUSA-N. The full InChI is InChI=1S/C24H50O6Si/c1-17(15-25)13-19(27-9)21(30-31(11,12)24(6,7)8)20(28-10)14-18(2)16-29-22(26)23(3,4)5/h17-21,25H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate?
[(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate has a molecular weight of 462.74 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11826692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).