benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate

C27H32O4Si — CID 100991053

IUPACbenzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
SMILESCC(C)(C)[Si](OC[C@H](O)CC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O4Si/c1-27(2,3)32(24-15-9-5-10-16-24,25-17-11-6-12-18-25)31-21-23(28)19-26(29)30-20-22-13-7-4-8-14-22/h4-18,23,28H,19-21H2,1-3H3/t23-/m1/s1
InChIKeyJHMDVVGMHJSKIY-HSZRJFAPSA-N
MW448.64 g/mol
LogP4.06
Rot. Bonds9

About benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate

benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate (PubChem CID 100991053) has the molecular formula C27H32O4Si and a molecular weight of 448.64 g/mol. Its IUPAC name is benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
PubChem CID100991053
Molecular FormulaC27H32O4Si
Molecular Weight448.64 g/mol
Exact Mass448.21
IUPAC Namebenzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
SMILESCC(C)(C)[Si](OC[C@H](O)CC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O4Si/c1-27(2,3)32(24-15-9-5-10-16-24,25-17-11-6-12-18-25)31-21-23(28)19-26(29)30-20-22-13-7-4-8-14-22/h4-18,23,28H,19-21H2,1-3H3/t23-/m1/s1
InChIKeyJHMDVVGMHJSKIY-HSZRJFAPSA-N
XLogP4.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate?
The IUPAC name of benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate (CID 100991053) is benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate.
What is the SMILES notation for benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate?
The canonical SMILES for benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate is CC(C)(C)[Si](OC[C@H](O)CC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate?
The InChIKey is JHMDVVGMHJSKIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32O4Si/c1-27(2,3)32(24-15-9-5-10-16-24,25-17-11-6-12-18-25)31-21-23(28)19-26(29)30-20-22-13-7-4-8-14-22/h4-18,23,28H,19-21H2,1-3H3/t23-/m1/s1.
What are the key properties of benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate?
benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate has a molecular weight of 448.64 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate is sourced from PubChem (CID 100991053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).