[(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate

C24H46O6Si — CID 11091761

IUPAC[(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[C@@H](OC)C[C@H]1C[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C24H46O6Si/c1-12-18(30-31(10,11)24(6,7)8)20(25)21-17(14-19(27-9)29-21)13-16(2)15-28-22(26)23(3,4)5/h12,16-21,25H,1,13-15H2,2-11H3/t16-,17-,18-,19-,20+,21+/m1/s1
InChIKeyVFTOOLUHEVSYJC-SOXBMFEASA-N
MW458.71 g/mol
LogP4.92
Rot. Bonds10

About [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate

[(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate (PubChem CID 11091761) has the molecular formula C24H46O6Si and a molecular weight of 458.71 g/mol. Its IUPAC name is [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate
PubChem CID11091761
Molecular FormulaC24H46O6Si
Molecular Weight458.71 g/mol
Exact Mass458.31
IUPAC Name[(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[C@@H](OC)C[C@H]1C[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C24H46O6Si/c1-12-18(30-31(10,11)24(6,7)8)20(25)21-17(14-19(27-9)29-21)13-16(2)15-28-22(26)23(3,4)5/h12,16-21,25H,1,13-15H2,2-11H3/t16-,17-,18-,19-,20+,21+/m1/s1
InChIKeyVFTOOLUHEVSYJC-SOXBMFEASA-N
XLogP4.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate (CID 11091761) is [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[C@@H](OC)C[C@H]1C[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The InChIKey is VFTOOLUHEVSYJC-SOXBMFEASA-N. The full InChI is InChI=1S/C24H46O6Si/c1-12-18(30-31(10,11)24(6,7)8)20(25)21-17(14-19(27-9)29-21)13-16(2)15-28-22(26)23(3,4)5/h12,16-21,25H,1,13-15H2,2-11H3/t16-,17-,18-,19-,20+,21+/m1/s1.
What are the key properties of [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
[(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate has a molecular weight of 458.71 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11091761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).