[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate

C31H36O7Si — CID 101036712

IUPAC[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C(=O)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C31H36O7Si/c1-31(2,3)39(4,5)38-28(26(32)22-15-9-6-10-16-22)27(33)25(37-30(35)24-19-13-8-14-20-24)21-36-29(34)23-17-11-7-12-18-23/h6-20,25-26,28,32H,21H2,1-5H3/t25-,26+,28+/m0/s1
InChIKeyUOZPJBLNNIUFGS-ZRRKCSAHSA-N
MW548.71 g/mol
LogP5.76
Rot. Bonds11

About [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate

[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate (PubChem CID 101036712) has the molecular formula C31H36O7Si and a molecular weight of 548.71 g/mol. Its IUPAC name is [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate
PubChem CID101036712
Molecular FormulaC31H36O7Si
Molecular Weight548.71 g/mol
Exact Mass548.22
IUPAC Name[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C(=O)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C31H36O7Si/c1-31(2,3)39(4,5)38-28(26(32)22-15-9-6-10-16-22)27(33)25(37-30(35)24-19-13-8-14-20-24)21-36-29(34)23-17-11-7-12-18-23/h6-20,25-26,28,32H,21H2,1-5H3/t25-,26+,28+/m0/s1
InChIKeyUOZPJBLNNIUFGS-ZRRKCSAHSA-N
XLogP5.76
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate?
The IUPAC name of [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate (CID 101036712) is [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate.
What is the SMILES notation for [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate?
The canonical SMILES for [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate is CC(C)(C)[Si](C)(C)O[C@@H](C(=O)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate?
The InChIKey is UOZPJBLNNIUFGS-ZRRKCSAHSA-N. The full InChI is InChI=1S/C31H36O7Si/c1-31(2,3)39(4,5)38-28(26(32)22-15-9-6-10-16-22)27(33)25(37-30(35)24-19-13-8-14-20-24)21-36-29(34)23-17-11-7-12-18-23/h6-20,25-26,28,32H,21H2,1-5H3/t25-,26+,28+/m0/s1.
What are the key properties of [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate?
[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate has a molecular weight of 548.71 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate is sourced from PubChem (CID 101036712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).